Updated on 2026/04/28

写真a

 
MAEZONO RYO
 
Organization
School of Materials and Chemical Technology Professor for Institute Management
Title
Professor for Institute Management
Homepage
http://www.jaist.ac.jp/is/labs/maezono-lab
External link

Degree

  • Ph.D (Tokyo Univ./2000) ( The University of Tokyo )

Research Interests

  • 量子シミュレーション

  • 超並列シミュレーション

  • 電子状態計算

  • 物性理論

  • 量子化学

  • 多体電子論

  • Materials Informatics

Research Areas

  • Nanotechnology/Materials / Inorganic/coordination chemistry

  • Informatics / Computational science

  • Natural Science / Biophysics, chemical physics and soft matter physics

  • Nanotechnology/Materials / Nanomaterials

  • Nanotechnology/Materials / Nanobioscience

  • Natural Science / Semiconductors, optical properties of condensed matter and atomic physics

  • Natural Science / Magnetism, superconductivity and strongly correlated systems

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Education

  • The University of Tokyo   Department of Applied Physics

    1995.4 - 2000.3

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    Country： Japan

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  • The University of Tokyo   Faculty of Engineering   Department of Applied Physics

    1992.4 - 1995.3

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  • Numazu College of Technology   Department of Electronics and Control

    1987.4 - 1992.3

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Research History

  • Institute of Science Tokyo   Graduate Major in Materials and Information Sciences   Professor (management)

    2025.4

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    Country：Japan

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  • Japan Advanced Institute of Science and Technology   School of Information Science   Professor

    2017.10 - 2025.3

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  • Japan Advanced Institute of Science and Technology   School of Information Science   Associate Professor

    2011.4 - 2017.9

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  • Japan Advanced Institute of Science and Technology   School of Information Science   Lecturer

    2007.3 - 2011.3

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  • National Institute for Materials Science   Computational Materials Research Center   Researcher(tenure)

    2001.4 - 2007.2

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  • University of Cambridge   TCM, Cavendish Laboratory   EPSRC PosdocFellow

    2001.1 - 2002.12

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  • The University of Tokyo   Department of Applied Physics   Research Fellow, Japan Society for the Promotion of Science

    1999.1 - 2001.3

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Professional Memberships

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Committee Memberships

  • 日本物理学会   会員  

       

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    Committee type：Academic society

    日本物理学会

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Papers

  • Facet-specific nitrogen vacancy engineering in BaMO2N (M = Ta, Nb) for enhanced electrochemical ammonia production: Insights from first-principles calculations

    Santhanamoorthi Nachimuthu, Che-Chih Chu, Zhong-Lun Li, Kenta Hongo, Ryo Maezono, Yuji Masubuchi, Jyh-Chiang Jiang

    Materials Today Catalysis   11   100125 - 100125   2025.12

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    Publishing type：Research paper (scientific journal)   Publisher：Elsevier BV  

    DOI： 10.1016/j.mtcata.2025.100125

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  • Two-step W and N co-doping in VO2: Synergistically reducing phase transition temperature while enhancing thermochromic performance

    Yibei Xue, Lei Miao, Peng Song, Takuya Hasegawa, Ayahisa Okawa, Tohru Sekino, Ryo Maezono, Kenta Hongo, Shu Yin

    Chemical Engineering Journal   522   167980 - 167980   2025.10

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    Publishing type：Research paper (scientific journal)   Publisher：Elsevier BV  

    DOI： 10.1016/j.cej.2025.167980

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  • Ab initio screening for BCS-type superconductivity in ThCr2Si2-type compounds

    Tom Ichibha, Ryo Maezono, Kenta Hongo

    Physica Scripta   100 ( 8 )   085969 - 085969   2025.8

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    Publishing type：Research paper (scientific journal)   Publisher：IOP Publishing  

    Abstract

    In this study, we applied ab initioT c calculations to compounds with the ThCr2Si2-type structure to search for BCS superconductor candidates. From the 1883 compounds registered in the Inorganic Crystal Structure Database, we excluded those whose chemical compositions would inhibit the emergence of BCS-type superconductivity by giving rise to magnetism or heavy-fermionic behavior. We then focused on 66 compounds confirmed to be dynamically stable through phonon calculations. Among these, for the 24 systems with experimentally reported T c values, we verified that the ab initioT c calculations exhibit excellent predictive reliability. For the remaining 42 compounds lacking experimental T c values, our predictions identified several new BCS-type superconductor candidates, including SrPb2Al2 .

    DOI： 10.1088/1402-4896/adf420

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    Other Link： https://iopscience.iop.org/article/10.1088/1402-4896/adf420/pdf

  • Metal-Reduction-Triggered Red Luminescence Quenching in Eu3+-Doped Bi2MoO6 Nanophosphors for H2S Gas Detection

    Taisei Hangai, Takuya Hasegawa, Yibei Xue, Ayahisa Okawa, Tom Ichibha, Kenta Hongo, Ryo Maezono, Sun Woog Kim, Tomoyo Goto, Yasushi Sato, Shu Yin

    ACS Applied Nano Materials   8 ( 23 )   12130 - 12139   2025.6

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    Publishing type：Research paper (scientific journal)   Publisher：American Chemical Society (ACS)  

    DOI： 10.1021/acsanm.5c01752

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  • Hand Milling Induced Phase Transition for Marcasite-type Carbodiimide. International journal

    Yuzuki Yamamoto, Kazuki Kume, Suzuka Miyazaki, Ayako Shinozaki, Peng Song, Sayed Sahriar Hasan, Kenta Hongo, Ryo Maezono, Hiroki Ubukata, Hiroshi Kageyama, Mikio Higuchi, Yuji Masubuchi

    Journal of the American Chemical Society   147 ( 13 )   11390 - 11398   2025.4

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    Language：English   Publishing type：Research paper (scientific journal)  

    While high-pressure phase transitions have been widely studied in inorganic compounds such as oxides and chalcogenides, relatively little attention has been given to compounds containing molecular anions, such as carbodiimides and cyanamides. This study investigates the phase transition of marcasite-type orthorhombic Ba0.9M0.1NCN carbodiimides, where a transformation to a CsCl-type tetragonal phase was observed at room temperature under hydrostatic pressure of 0.8 GPa (M = Ca) and 0.3 GPa (M = Sr). This transition, accompanied by an increase in the metal coordination under from 6 to 8, occurs at pressures significantly lower than those required for the high-pressure phase transitions of rock-salt-type metal halides and marcasite-type metal diantimonides. Remarkably, partial phase transitions were also induced by hand milling, a process that applies localized shear forces, distinct from the particle-crushing effects of high-energy ball milling. The transition mechanism, analyzed via variable-cell nudged elastic band (VCNEB) calculations, revealed that while the linear NCN2- anions remain stable, the shear-sliding of Ba2+ cations and the rotation of NCN2- anions are critical to the structural transformation. These findings underscore the potential of hand milling to effectively induce phase transitions in compounds containing linear molecular anions, offering new strategies for predicting and controlling such transitions in similar materials.

    DOI： 10.1021/jacs.5c00962

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  • Phosphorus Doping Coupled with Gradient Film Strategy to Achieve Thermochromic Performance Enhancement of VO2

    Yibei Xue, Peng Song, Lei Miao, Takuya Hasegawa, Ayahisa Okawa, Tomoyo Goto, Yeongjun Seo, Ryo Maezono, Tohru Sekino, Shu Yin

    ACS Applied Materials & Interfaces   2025.3

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    Publishing type：Research paper (scientific journal)   Publisher：American Chemical Society (ACS)  

    DOI： 10.1021/acsami.4c19835

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  • Superconductivity in o-MAX phases. International journal

    Mohammad Keivanloo, Mohammad Sandoghchi, Mohammad Reza Mohammadizadeh, Mitsuaki Kawamura, Hannes Raebiger, Kenta Hongo, Ryo Maezono, Mohammad Khazaei

    Nanoscale   17 ( 9 )   5341 - 5349   2025.2

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    Language：English   Publishing type：Research paper (scientific journal)  

    In recent years, MAX phases and their two-dimensional counterparts, MXenes, have emerged as significant subjects of interest in the fields of science and engineering, owing to their varied geometries, compositions, and extensive range of applications. This research employs first-principles calculations to explore the geometrical structures, electronic characteristics, phonon dispersions, dynamic stability, electron-phonon coupling (EPC), and superconducting properties of 27 out-of-plane ordered double transition metal carbides, referred to as o-MAX phases, characterized by the general formula M2M'AlC2 (where M = Nb, Mo, W and M' = Sc, Ti, Zr, Hf, V, Nb, Ta, Mo, W). We have identified 16 superconducting o-MAX phases, with four specific compounds W2VAlC2, W2NbAlC2, W2TaAlC2, and Mo2NbAlC2 exhibiting a critical temperature (Tc) that surpasses 10 K, representing the highest Tc reported experimentally for MAX phases thus far. The calculated EPC constants for these materials are 0.98, 0.99, 1.02, and 0.74, correlating with Tc values of 17.9, 14.8, 14.5, and 11 K, respectively. Remarkably, the predicted transition temperature of 17.9 K stands as the highest Tc theoretically anticipated for any MAX phase to date. We conduct a thorough analysis of the specific mechanisms that facilitate superconductivity in these o-MAX systems. Our findings suggest that the presence of Kohn anomalies in low-frequency modes enhances electron-phonon interactions, resulting in increased superconducting transition temperatures (Tc). Additionally, our results indicate that Nb2M'AlC2 compounds do not display superconducting behavior.

    DOI： 10.1039/d4nr04231j

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  • Stability and Electronic Properties of SnS/ZnS Interfaces: A First-Principles Investigation

    Rohit Dahule, Bo Gao, Kenta Hongo, Emila Panda, Yanming Ma, Ryo Maezono

    The Journal of Physical Chemistry C   129 ( 6 )   3158 - 3167   2025.2

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    Publishing type：Research paper (scientific journal)   Publisher：American Chemical Society (ACS)  

    DOI： 10.1021/acs.jpcc.4c06319

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  • Physics-Informed Data-Driven Discovery of Polymer Crystals with High Thermal Conductivity

    Rohit Dahule, Kenji Oqmhula, Ryo Maezono, Kenta Hongo

    ACS Applied Polymer Materials   7 ( 3 )   1431 - 1439   2025.2

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    Publishing type：Research paper (scientific journal)   Publisher：American Chemical Society (ACS)  

    DOI： 10.1021/acsapm.4c03165

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  • W/Mo/Cr Doping Modulates the Negative–Positive Inversion Gas Sensing Behavior of VO2(M1)

    Lei Miao, Yibei Xue, Peng Song, Takuya Hasegawa, Ayahisa Okawa, Ryo Maezono, Tohru Sekino, Shu Yin

    ACS Sensors   2025.1

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    Publishing type：Research paper (scientific journal)   Publisher：American Chemical Society (ACS)  

    DOI： 10.1021/acssensors.4c03006

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  • Novel Selectivity: Target of Gas Sensing Defined by Behavior

    Lei Miao, Peng Song, Yibei Xue, Zhufeng Hou, Takuya Hasegawa, Ayahisa Okawa, Tomoyo Goto, Yeongjun Seo, Ryo Maezono, Tohru Sekino, Shu Yin

    Advanced Materials   2024.12

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    Publishing type：Research paper (scientific journal)   Publisher：Wiley  

    Abstract

    Traditional selectivity of gas sensors determined by the magnitude of the response value has significant limitations. The distinctive inversion sensing behavior not only defies the traditional sensing theory but also provides insight into defining selectivity. Herein, the novel definition of selectivity is established in a study with VO2(M1). The sensing behavior of VO2(M1) is investigated after its synthesis conditions optimization by machine learning. In gases of the same nature, VO2(M1) shows remarkably selective for NH3 marked with unique resistance increase behavior. Such anomalous behavior is attributed to the formation of the Schottky junction between VO2(M1) and the electrode. The “work function‐electron affinity” relation is summarized as the selectivity coefficient, a parameter for predicting the selectivity of the sensing material effectively.

    DOI： 10.1002/adma.202413023

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  • Theoretical Insights into High-T c Superconductivity of Structurally Ordered YThH18: A First-Principles Study. International journal

    Abdul Ghaffar, Peng Song, Ryo Maezono, Kenta Hongo

    ACS omega   9 ( 50 )   49470 - 49479   2024.12

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    Language：English   Publishing type：Research paper (scientific journal)  

    There has been a marked increase in interest in high-temperature superconductors over the past few years, sparked by their potential to revolutionize multiple fields, including energy generation and transportation. A particularly promising avenue of exploration has emerged in the form of ternary superhydrides, compounds composed of hydrogen along with two other rare-earth elements. Our investigation focuses on the search for Y-Th-H ternary compounds; employing an evolutionary search methodology complemented by electron-phonon calculations reveals a stable superhydride, P6̅m2-YThH18, capable of exhibiting a critical temperature (T c) as high as 222 K at 200 GPa along a few low-T c novel hydrides. Our analysis explores the possibility of alloyed structure formation from the disordered condition of Th-doped YH9 and establishes that the P6̅m2-YThH18 is indeed a structurally ordered structure. This opens up an exciting avenue for research on multinary superhydrides, which could facilitate experimental synthesis and provides potential implications for high-temperature superconductivity research.

    DOI： 10.1021/acsomega.4c07199

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  • Ca substitution effects on structure transformation and physical properties of (Eu,Ca)FeAs2 co-doped with La and Co

    Sugali Pavan Kumar Naik, Sala Alberto, Kunimitsu Kataoka, Yoshito Gotoh, Tom Ichibha, Kenta Hongo, Ryo Maezono, Taichiro Nishio, Hiraku Ogino

    Ceramics International   2024.11

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    Publishing type：Research paper (scientific journal)  

    DOI： 10.1016/j.ceramint.2024.07.374

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  • Computational study of the structural, mechanical, electronic, optical and thermal properties of BaLiX (X =P, As, Sb) perovskites

    Md Zillur Rahman, Sayed Sahriar Hasan, Mist Shamima Akter, Nurhakimah Mohd Mukhtar, Nazifa Absar, Md Akib Hasan, Tom Ichibha, Ryo Maezono, Kenta Hongo, Md Ariful Islam

    Physica B: Condensed Matter   692   416387 - 416387   2024.11

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    Publishing type：Research paper (scientific journal)   Publisher：Elsevier BV  

    DOI： 10.1016/j.physb.2024.416387

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  • Solid-liquid phase boundary of oxide solid solutions using neural network potentials

    Kazushige Hyodo, Kenta Hongo, Tom Ichibha, Ryo Maezono

    Journal of Alloys and Compounds   1006   176227 - 176227   2024.11

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    Publishing type：Research paper (scientific journal)   Publisher：Elsevier BV  

    DOI： 10.1016/j.jallcom.2024.176227

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  • Using reinforcement learning to autonomously identify sources of error for agents in group missions

    Keishu Utimula, Ken-taro Hayaschi, Trevor J. Bihl, Kenta Hongo, Ryo Maezono

    Frontiers in Control Engineering   5   2024.10

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    Publishing type：Research paper (scientific journal)   Publisher：Frontiers Media SA  

    When deploying agents to execute a mission with collective behavior, it is common for accidental malfunctions to occur in some agents. It is challenging to distinguish whether these malfunctions are due to actuator failures or sensor issues based solely on interactions with the affected agent. However, we humans know that if we cause a group behavior where other agents collide with a suspected malfunctioning agent, we can monitor the presence or absence of a positional change and identify whether it is the actuator (position changed) or the sensor (position unchanged) that is broken. We have developed artificial intelligence that can autonomously deploy such “information acquisition strategies through collective behavior” using machine learning. In such problems, the goal is to plan collective actions that result in differences between the hypotheses for the state [e.g., actuator or sensor]. Only a few of the possible collective behavior patterns will lead to distinguishing between hypotheses. The evaluation function to maximize the difference between hypotheses is therefore sparse, with mostly flat values across most of the domain. Gradient-based optimization methods are ineffective for this, and reinforcement learning becomes a viable alternative. By handling this maximization problem, our reinforcement learning surprisingly gets the optimal solution, resulting in collective actions that involve collisions to differentiate the causes. Subsequent collective behaviors, reflecting this situation awareness, seemed to involve other agents assisting the malfunctioning agent.

    DOI： 10.3389/fcteg.2024.1402621

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  • Structural predictions and phonon-mediated superconductivity in platinum hydride under low pressure: Insight from first-principles calculations

    Prutthipong Tsuppayakorn-aek, Peng Song, Wiwittawin Sukmas, Ryo Maezono, Thiti Bovornratanaraks

    Computational Materials Science   244   113265 - 113265   2024.9

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    Publishing type：Research paper (scientific journal)   Publisher：Elsevier BV  

    DOI： 10.1016/j.commatsci.2024.113265

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  • Unveiling the NIR modulation performance enhancement of VO2 endowed by oxygen vacancy elimination

    Yibei Xue, Lei Miao, Peng Song, Takuya Hasegawa, Ayahisa Okawa, Ryo Maezono, Tohru Sekino, Shu Yin

    Solar Energy Materials and Solar Cells   274   113007 - 113007   2024.8

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    Publishing type：Research paper (scientific journal)   Publisher：Elsevier BV  

    DOI： 10.1016/j.solmat.2024.113007

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  • Enhancing MnBi2Te4 Stability by Doping

    Kayahan Saritas, Abdul Ghaffar, Jaron T. Krogel, Tomohiro Ichibha, Kenta Hongo, Ryo Maezono, Fernando A. Reboredo

    The Journal of Physical Chemistry C   128 ( 24 )   10108 - 10119   2024.6

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    Publishing type：Research paper (scientific journal)   Publisher：American Chemical Society (ACS)  

    DOI： 10.1021/acs.jpcc.4c00848

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  • Substitutional Doping Strategies for Fermi Level Depinning and Enhanced Interface Quality in WS2-Metal Contacts

    Abdul Ghaffar, Nihar Ranjan Mohapatra, Ryo Maezono, Kenta Hongo

    ACS Applied Electronic Materials   6 ( 6 )   4587 - 4600   2024.5

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    Publishing type：Research paper (scientific journal)   Publisher：American Chemical Society (ACS)  

    DOI： 10.1021/acsaelm.4c00609

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  • (La,Th)H<inf>10</inf>: Potential High-T<inf>c</inf> (242 K) Superconductors Stabilized Thermodynamically below 200 GPa

    Peng Song, Artur P. Durajski, Zhufeng Hou, Abdul Ghaffar, Rohit Dahule, Radosław Szczȩśniak, Kenta Hongo, Ryo Maezono

    Journal of Physical Chemistry C   128 ( 6 )   2656 - 2665   2024.2

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    Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/acs.jpcc.3c07213

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  • Key Role of Metal-to-Metal Charge Transfer Transition between Mo6+ and Bi3+ for Enhancement in NIR Luminescence of Gd2MoO6:Bi,Yb Nanophosphor Reviewed International journal

    Taisei Hangai, Takuya Hasegawa, Jian Xu, Takayuki Nakanishi, Takashi Takeda, Kosuke Nakano, Kenta Hongo, Ryo Maezono, Tomoyo Goto, Yasushi Sato, Ayahisa Okawa, Shu Yin

    The Journal of Physical Chemistry C   128 ( 8 )   3351 - 3360   2024.2

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    Language：English   Publishing type：Research paper (scientific journal)   Publisher：American Chemical Society (ACS)  

    DOI： 10.1021/acs.jpcc.3c07501

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  • Single crystal growth and physical properties of La, Co doped (Eu,Ca)FeAs2 Reviewed International journal

    Sugali Pavan Kumar Naik, Sala Alberto, Kunimitsu Kataoka, Yoshito Gotoh, Tom Ichibha, Kenta Hongo, Ryo Maezono, Taichiro Nishio, Hiraku Ogino

    Journal of Crystal Growth   628   127547 - 127547   2024.2

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    Language：English   Publishing type：Research paper (scientific journal)   Publisher：Elsevier BV  

    DOI： 10.1016/j.jcrysgro.2023.127547

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  • Multiemission of Ce3+ from a Single Crystallographic Site Induced by Disordering of Ions Reviewed International journal

    Takuya Yasunaga, Makoto Kobayashi, Kenji Oqmhula, Huan Qi, Tom Ichibha, Kenta Hongo, Shunsuke Yamamoto, Ryo Maezono, Masaya Mitsuishi, Minoru Osada, Hideki Kato, Masato Kakihana

    Inorganic Chemistry   63 ( 2 )   1288 - 1295   2024.1

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    Language：English   Publishing type：Research paper (scientific journal)   Publisher：American Chemical Society (ACS)  

    DOI： 10.1021/acs.inorgchem.3c03789

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  • Locality error free effective core potentials for 3d transition metal elements developed for the diffusion Monte Carlo method Reviewed

    Tom Ichibha, Yutaka Nikaido, M. Chandler Bennett, Jaron T. Krogel, Kenta Hongo, Ryo Maezono, Fernando A. Reboredo

    The Journal of Chemical Physics   159   164114 - 164114   2023.10

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    Language：English   Publishing type：Research paper (scientific journal)   Publisher：AIP Publishing  

    Pseudopotential locality errors have hampered the applications of the diffusion Monte Carlo (DMC) method in materials containing transition metals, in particular oxides. We have developed locality error free effective core potentials, pseudo-Hamiltonians, for transition metals ranging from Cr to Zn. We have modified a procedure published by some of us in Bennett et al. [J. Chem. Theory Comput. 18, 828 (2022)]. We carefully optimized our pseudo-Hamiltonians and achieved transferability errors comparable to the best semilocal pseudopotentials used with DMC but without incurring in locality errors. Our pseudo-Hamiltonian set (named OPH23) bears the potential to significantly improve the accuracy of many-body-first-principles calculations in fundamental science research of complex materials involving transition metals.

    DOI： 10.1063/5.0175381

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  • Stiffer Bonding of Armchair Edge in Single-Layer Molybdenum Disulfide Nanoribbons

    Chunmeng Liu, Kenta Hongo, Ryo Maezono, Jiaqi Zhang, Yoshifumi Oshima

    Advanced Science   10 ( 30 )   2023.10

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    Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/advs.202303477

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  • First-Principles Investigation of Stability and Superconductivity in Ternary Yttrium–Praseodymium Hydrides under High Pressure Reviewed

    Ken Sinkou Qin, Peng Song, Kenta Hongo, Ryo Maezono

    The Journal of Physical Chemistry C   127 ( 43 )   21242 - 21249   2023.10

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    Authorship：Last author   Language：English   Publishing type：Research paper (scientific journal)   Publisher：American Chemical Society (ACS)  

    DOI： 10.1021/acs.jpcc.3c02968

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  • Structure, optical, and electrical properties of layered oxychalcogenide Sr2ZnCu2(S1−x Se x )2O2 (0 ≤ x ≤ 1) compounds Reviewed

    Takahiro Kato, Yuki Iwasa, Sugali Pavan Kumar Naik, Shigeyuki Ishida, Yoichi Higashi, Izumi Hase, Taichiro Nishio, Kenta Hongo, Ryo Maezono, Hiraku Ogino

    Materials Research Express   10 ( 9 )   095904   2023.9

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    Publishing type：Research paper (scientific journal)  

    DOI： 10.1088/2053-1591/acf54d

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  • Biophysical Properties of the Fibril Structure of the Toxic Conformer of Amyloid-β42: Characterization by Atomic Force Microscopy in Liquid and Molecular Docking

    Radhika Biyani, Kaito Hirata, Kenji Oqmhula, Ayhan Yurtsever, Kenta Hongo, Ryo Maezono, Masahiro Takagi, Takeshi Fukuma, Manish Biyani

    ACS Applied Materials &amp; Interfaces   2023.6

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    Publishing type：Research paper (scientific journal)   Publisher：American Chemical Society (ACS)  

    DOI： 10.1021/acsami.3c06460

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  • High-pressure phases of BaCN2 explored using a genetic algorithm Reviewed

    Peng Song, Mari Khawaguch, Yuji Masubuchi, Kenji Oqmhula, Kousuke Nakano, Ryo Maezono, Kenta Hongo

    COMPUTATIONAL MATERIALS SCIENCE   226   112202 - 112202   2023.4

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1016/j.commatsci.2023.112202

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  • Evolutionary Algorithm Directed Synthesis of Mixed Anion Compounds LaF2X (X = Br, I) and LaFI2.

    Daichi Kato, Peng Song, Hiroki Ubukata, Haruki Taguro, Cédric Tassel, Kohei Miyazaki, Takeshi Abe, Kousuke Nakano, Kenta Hongo, Ryo Maezono, Hiroshi Kageyama

    Angewandte Chemie International Edition   2023.4

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    Language：English   Publishing type：Research paper (scientific journal)   Publisher：Wiley  

    DOI： 10.1002/anie.202301416

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  • Evolutionary Algorithm Directed Synthesis of Mixed Anion Compounds LaF2X (X = Br, I) and LaFI2.

    Daichi Kato, Peng Song, Hiroki Ubukata, Haruki Taguro, Cédric Tassel, Kohei Miyazaki, Takeshi Abe, Kousuke Nakano, Kenta Hongo, Ryo Maezono, Hiroshi Kageyama

    Angewandte Chemie   2023.4

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    Publishing type：Research paper (scientific journal)   Publisher：Wiley  

    DOI： 10.1002/ange.202301416

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  • Toward Chemical Accuracy Using the Jastrow Correlated Antisymmetrized Geminal Power Ansatz Reviewed

    Abhishek Raghav, Ryo Maezono, Kenta Hongo, Sandro Sorella, Kousuke Nakano

    Journal of Chemical Theory and Computation   2023.4

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    Publishing type：Research paper (scientific journal)   Publisher：American Chemical Society (ACS)  

    DOI： 10.1021/acs.jctc.2c01141

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  • First-Principles-Based Insight into Electrochemical Reactivity in a Cobalt-Carbonate-Hydroxide Pseudocapacitor Reviewed International journal

    Kenji Oqmhula, Takahiro Toma, Ryo Maezono, Kenta Hongo

    ACS Omega   8 ( 7 )   6743 - 6752   2023.2

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    Language：English   Publishing type：Research paper (scientific journal)   Publisher：American Chemical Society (ACS)  

    DOI： 10.1021/acsomega.2c07362

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  • Feature Space of XRD Patterns Constructed by an Autoencoder Reviewed

    Keishu Utimula, Masao Yano, Hiroyuki Kimoto, Kenta Hongo, Kousuke Nakano, Ryo Maezono

    Advanced Theory and Simulations   2200613 - 2200613   2022.12

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    Authorship：Last author   Publishing type：Research paper (scientific journal)   Publisher：Wiley  

    DOI： 10.1002/adts.202200613

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    Other Link： https://onlinelibrary.wiley.com/doi/full-xml/10.1002/adts.202200613

  • Electronic and magnetic properties of pure and Cu doped non-polar ZnO (10 1¯0) surfaces Reviewed International coauthorship International journal

    Esmat Irandegani, Ryo Maezono, Mohaddeseh Abbasnejad

    Journal of Applied Physics   132 ( 17 )   173903 - 173903   2022.11

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    Language：English   Publishing type：Research paper (scientific journal)   Publisher：AIP Publishing  

    In the present work, the electronic and magnetic properties of pure and Cu doped ZnO thin films in the non-polar [10[Formula: see text]0] direction have been investigated in the framework of density functional theory. The bandgap of pure surface was slightly lower than that of the bulk. By doping Cu impurity in the surface, the bandgap decreased relative to that of the pure surface, which is in the visible light region. Furthermore, the spin up and down behaved differently, presenting half-metallic behavior with a net magnetization as large as 1 [Formula: see text]/cell. These results imply that Cu doped ZnO surface can be applicable in spintronic and optical applications. By including O vacancy in Cu doped surface configurations, the bandgap was decreased leading to the metallic behavior. Furthermore, different magnetization was obtained for each configuration. It states that the presence of O vacancy in Cu doped ZnO surface may affect the induced magnetization in ZnO thin films.

    DOI： 10.1063/5.0106799

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  • Potential high-Tc superconductivity in YCeH and LaCeH under pressure Reviewed

    P. Song, Z. Hou, K. Nakano, K. Hongo, R. Maezono

    Materials Today Physics   28   100873 - 100873   2022.11

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    Authorship：Last author   Publishing type：Research paper (scientific journal)   Publisher：Elsevier BV  

    DOI： 10.1016/j.mtphys.2022.100873

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  • Electronic structure and effective mass analysis of doped TiO2 (anatase) systems using DFT plus U

    Abhishek Raghav, Kenta Hongo, Ryo Maezono, Emila Panda

    COMPUTATIONAL MATERIALS SCIENCE   214   2022.11

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    DOI： 10.1016/j.commatsci.2022.111714

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  • Ab initio molecular dynamics simulation of structural and elastic properties of SiO2-P2O5-Al2O3-Na2O glass Reviewed

    Yixiao Qian, Bin Song, Junteng Jin, Genki I. Prayogo, Keishu Utimula, Kousuke Nakano, Ryo Maezono, Kenta Hongo, Gaoling Zhao

    JOURNAL OF THE AMERICAN CERAMIC SOCIETY   105 ( 11 )   6604 - 6615   2022.11

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    DOI： 10.1111/jace.18614

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  • Ab-initio-based interface modeling and statistical analysis for estimate of the water contact angle on a metallic Cu(111) surface Reviewed

    Takahiro Murono, Kenta Hongo, Kousuke Nakano, Ryo Maezono

    Surfaces and Interfaces   34   102342 - 102342   2022.11

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    DOI： 10.1016/j.surfin.2022.102342

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  • High-pressure behavior of tetragonal barium carbodiimide, BaNCN

    Yuji Masubuchi, Suzuka Miyazaki, Peng Song, Takafumi Yamamoto, Kosuke Nakano, Kenta Hongo, Ryo Maezono

    JOURNAL OF ALLOYS AND COMPOUNDS   918   2022.10

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    DOI： 10.1016/j.jallcom.2022.165632

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  • Anionic ordering in Pb2Ti4O9F2 revisited by nuclear magnetic resonance and density functional theory

    Kengo Oka, Tom Ichibha, Daichi Kato, Yasuto Noda, Yusuke Tominaga, Kosei Yamada, Mitsunobu Iwasaki, Naoki Noma, Kenta Hongo, Ryo Maezono, Fernando A. Reboredo

    DALTON TRANSACTIONS   2022.9

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    DOI： 10.1039/d2dt00839d

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  • Shry: Application of Canonical Augmentation to the Atomic Substitution Problem Reviewed International journal

    Genki Imam Prayogo, Andrea Tirelli, Keishu Utimula, Kenta Hongo, Ryo Maezono, Kousuke Nakano

    Journal of Chemical Information and Modeling   62 ( 12 )   2909 - 2915   2022.6

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    A common approach for studying a solid solution or disordered system within a periodic ab initio framework is to create a supercell in which certain amounts of target elements are substituted with other elements. The key to generating supercells is determining how to eliminate symmetry-equivalent structures from many substitution patterns. Although the total number of substitutions is on the order of trillions, only symmetry-inequivalent atomic substitution patterns need to be identified, and their number is far smaller than the total. Our developed Python software package, which is called Shry (Suite for High-throughput generation of models with atomic substitutions implemented by Python), allows the selection of only symmetry-inequivalent structures from the vast number of candidates based on the canonical augmentation algorithm. Shry is implemented in Python 3 and uses the CIF format as the standard for both reading and writing the reference and generated sets of substituted structures. Shry can be integrated into another Python program as a module or can be used as a stand-alone program. The implementation was verified through a comparison with other codes with the same functionality, based on the total numbers of symmetry-inequivalent structures, and also on the equivalencies of the output structures themselves. The provided crystal structure data used for the verification are expected to be useful for benchmarking other codes and also developing new algorithms in the future.

    DOI： 10.1021/acs.jcim.2c00389

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  • Computational Design to Suppress Thermal Runaway of Li-Ion Batteries via Atomic Substitutions to Cathode Materials Reviewed International journal

    Yuki Yoshimoto, Takahiro Toma, Kenta Hongo, Kousuke Nakano, Ryo Maezono

    ACS Applied Materials &amp; Interfaces   14 ( 20 )   23355 - 23363   2022.5

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    DOI： 10.1021/acsami.2c01607

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  • Impact of Surface Faceting on Gas Sensing Selectivity of NiO: Revealing the Adsorption Sites of Organic Vapors on the {111} Facet

    Angga Hermawan, Adie Tri Hanindriyo, Kenta Hongo, Ryo Maezono, Shu Yin

    The Journal of Physical Chemistry C   126 ( 18 )   8037 - 8046   2022.5

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    DOI： 10.1021/acs.jpcc.2c00092

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  • Making the most of data: Quantum Monte Carlo postanalysis revisited Reviewed International journal

    Tom Ichibha, Verena A. Neufeld, Kenta Hongo, Ryo Maezono, Alex J. W. Thom

    Physical Review E   105 ( 4 )   2022.4

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    DOI： 10.1103/physreve.105.045313

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  • Diffusion Monte Carlo Study on Relative Stabilities of Boron Nitride Polymorphs Reviewed International coauthorship International journal

    Yutaka Nikaido, Tom Ichibha, Kenta Hongo, Fernando A. Reboredo, K. C. Hari Kumar, Priya Mahadevan, Ryo Maezono, Kousuke Nakano

    The Journal of Physical Chemistry C   126 ( 13 )   6000 - 6007   2022.4

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    DOI： 10.1021/acs.jpcc.1c10943

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  • Stepwise copolymerization of polybenzimidazole for a low dielectric constant and ultrahigh heat resistance Reviewed

    Xianzhu Zhong, Aniruddha Nag, Jiabei Zhou, Kenji Takada, Fitri Adila Amat Yusof, Tetsu Mitsumata, Kenji Oqmhula, Kenta Hongo, Ryo Maezono, Tatsuo Kaneko

    RSC ADVANCES   12 ( 19 )   11885 - 11895   2022.4

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    DOI： 10.1039/d2ra01488b

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  • Anomalies in the bulk and surface electronic properties of SnS: effects of native defects Reviewed International coauthorship International journal

    Rohit Dahule, Chetan C. Singh, Kenta Hongo, Ryo Maezono, Emila Panda

    Journal of Materials Chemistry C   10 ( 14 )   5514 - 5525   2022.2

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    DOI： 10.1039/d1tc04738h

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  • High-Pressure Mg–Sc–H Phase Diagram and Its Superconductivity from First-Principles Calculations Reviewed International coauthorship International journal

    Peng Song, Zhufeng Hou, Pedro Baptista de Castro, Kousuke Nakano, Kenta Hongo, Yoshihiko Takano, Ryo Maezono

    The Journal of Physical Chemistry C   126 ( 5 )   2747 - 2755   2022.2

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    DOI： 10.1021/acs.jpcc.1c08743

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  • The Systematic Study on the Stability and Superconductivity of Y‐Mg‐H Compounds under High Pressure Reviewed International journal

    Peng Song, Zhufeng Hou, Pedro Baptista de Castro, Kousuke Nakano, Yoshihiko Takano, Ryo Maezono, Kenta Hongo

    Advanced Theory and Simulations   2100364 ( 3 )   2100364 - 2100364   2022.1

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    DOI： 10.1002/adts.202100364

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  • Diffusion Monte Carlo evaluation of disiloxane linearisation barrier Reviewed International coauthorship International journal

    Adie Tri Hanindriyo, Amit Kumar Singh Yadav, Tom Ichibha, Ryo Maezono, Kousuke Nakano, Kenta Hongo

    Physical Chemistry Chemical Physics   24 ( 6 )   3761 - 3769   2022.1

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    This work investigates the linearisation barrier of disiloxane using the fixed node diffusion Monte Carlo (FNDMC) method. The basis-set independence of FNDMC relative to other theoretical methods is valuable in studying Si–O–Si bonds.

    DOI： 10.1039/d1cp01471d

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  • Candidate structure for the H2-PRE phase of solid hydrogen Reviewed

    Tom Ichibha, Yunwei Zhang, Kenta Hongo, Ryo Maezono, Fernando A. Reboredo

    Physical Review B   104 ( 21 )   2021.12

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    DOI： 10.1103/physrevb.104.214111

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  • High-Tc Superconducting Hydrides Formed by LaH24 and YH24 Cage Structures as Basic Blocks Reviewed International journal

    Peng Song, Zhufeng Hou, Pedro Baptista de Castro, Kousuke Nakano, Kenta Hongo, Yoshihiko Takano, Ryo Maezono

    Chemistry of Materials   33 ( 24 )   9501 - 9507   2021.12

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    DOI： 10.1021/acs.chemmater.1c02371

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  • Site-Selective Eu3+ Luminescence in the Monoclinic Phase of YSiO2N Reviewed International journal

    Yuuki Kitagawa, Jumpei Ueda, Kotaro Fujii, Masatomo Yashima, Shiro Funahashi, Takayuki Nakanishi, Takashi Takeda, Naoto Hirosaki, Kenta Hongo, Ryo Maezono, Setsuhisa Tanabe

    Chemistry of Materials   33 ( 22 )   8873 - 8885   2021.11

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    DOI： 10.1021/acs.chemmater.1c03139

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  • Importance of Van der Waals Interactions in Hydrogen Adsorption on a Silicon-carbide Nanotube Revisited with vdW-DFT and Quantum Monte Carlo

    Genki Prayogo, Hyeondeok Shin, Anouar Benali, Ryo Maezono, Kenta Hongo

    ACS OMEGA   6 ( 38 )   24630 - 24636   2021.9

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    DOI： 10.1021/acsomega.1c03318

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  • High-Throughput Evaluation of Discharge Profiles of Nickel Substitution in LiNiO2 by Ab Initio Calculations Reviewed International journal

    Satoshi Yoshio, Kenta Hongo, Kousuke Nakano, Ryo Maezono

    The Journal of Physical Chemistry C   125 ( 27 )   14517 - 14524   2021.7

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    DOI： 10.1021/acs.jpcc.0c11589

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  • Surface Study of Cu2SnS3 Using First-Principles Density Functional Theory

    Rohit Dahule, Abhishek Raghav, Adie Tri Hanindriyo, Kenta Hongo, Ryo Maezono, Emila Panda

    ADVANCED THEORY AND SIMULATIONS   4 ( 6 )   2021.6

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    DOI： 10.1002/adts.202000315

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  • Peculiar Atomic Bond Nature in Platinum Monatomic Chains Reviewed International journal

    Jiaqi Zhang, Keisuke Ishizuka, Masahiko Tomitori, Toyoko Arai, Kenta Hongo, Ryo Maezono, Erio Tosatti, Yoshifumi Oshima

    Nano Letters   21 ( 9 )   3922 - 3928   2021.5

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    Metal atomic chains have been reported to change their electronic or magnetic properties by slight mechanical stimulus. However, the mechanical response has been veiled because of lack of information on the bond nature. Here, we clarify the bond nature in platinum (Pt) monatomic chains by our in situ transmission electron microscope method. The stiffness is measured with sub-N/m precision by quartz length-extension resonator. The bond stiffnesses at the middle of the chain and at the connection to the base are estimated to be 25 and 23 N/m, respectively, which are higher than the bulk counterpart. Interestingly, the bond length of 0.25 nm is found to be elastically stretched to 0.31 nm, corresponding to a 24% strain. Such peculiar bond nature could be explained by a novel concept of "string tension". This study is a milestone that will significantly change the way we think about atomic bonds in one-dimension.

    DOI： 10.1021/acs.nanolett.1c00564

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  • Stochastic Estimations of the Total Number of Classes for a Clustering having Extremely Large Samples to be Included in the Clustering Engine

    Keishu Utimula, Genki I. Prayogo, Kousuke Nakano, Kenta Hongo, Ryo Maezono

    ADVANCED THEORY AND SIMULATIONS   4 ( 5 )   2021.5

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    DOI： 10.1002/adts.202000301

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  • A quantum annealing approach to ionic diffusion in solids. International journal

    Keishu Utimula, Tom Ichibha, Genki I Prayogo, Kenta Hongo, Kousuke Nakano, Ryo Maezono

    Scientific reports   11 ( 1 )   7261 - 7261   2021.3

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    We have developed a framework for using quantum annealing computation to evaluate a key quantity in ionic diffusion in solids, the correlation factor. Existing methods can only calculate the correlation factor analytically in the case of physically unrealistic models, making it difficult to relate microstructural information about diffusion path networks obtainable by current ab initio techniques to macroscopic quantities such as diffusion coefficients. We have mapped the problem into a quantum spin system described by the Ising Hamiltonian. By applying our framework in combination with ab initio technique, it is possible to understand how diffusion coefficients are controlled by temperatures, pressures, atomic substitutions, and other factors. We have calculated the correlation factor in a simple case with a known exact result by a variety of computational methods, including simulated quantum annealing on the spin models, the classical random walk, the matrix description, and quantum annealing on D-Wave with hybrid solver . This comparison shows that all the evaluations give consistent results with each other, but that many of the conventional approaches require infeasible computational costs. Quantum annealing is also currently infeasible because of the cost and scarcity of qubits, but we argue that when technological advances alter this situation, quantum annealing will easily outperform all existing methods.

    DOI： 10.1038/s41598-021-86274-3

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  • Atomic forces by quantum Monte Carlo: Application to phonon dispersion calculations Reviewed

    Kousuke Nakano, Tommaso Morresi, Michele Casula, Ryo Maezono, Sandro Sorella

    Physical Review B   103 ( 12 )   2021.3

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    DOI： 10.1103/physrevb.103.l121110

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  • Insights into the Mechanical and Electrical Properties of a Metal–Phosphorene Interface: An Ab Initio Study with a Wide Range of Metals Reviewed International journal

    Abdul Ghaffar, Mohit D. Ganeriwala, Kenta Hongo, Ryo Maezono, Nihar R. Mohapatra

    ACS Omega   6 ( 11 )   7795 - 7803   2021.3

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    Finding a metal contact with higher interface adhesion and lower contact resistivity is a major challenge in realizing 2D material-based field-effect transistors. The commonly used metals in the semiconductor industry have different interface chemistry with phosphorene. Although phosphorene FETs have been fabricated with gold, titanium, and palladium contacts, there are other metals with a better interface. In this work, using DFT, a systematic ab initio study of metal-phosphorene interfaces is carried out for a set of 18 potentially suitable metals with different resistivity, electronegativity, and work-function. The interface between these metals and phosphorene is studied to identify factors responsible for mechanical and electrical behavior of the metal contacts. The work of separation is calculated to measure the adhesion strength of the metal contacts, while the density of states, Schottky barrier height, tunnel barrier height, and the mid-interface charge density calculations are performed to analyze the electrical behavior. Both mechanical and electrical performance of the metal contacts are linked to the interface chemistry. Many important observations which deviate from the general trend are reported and explained.

    DOI： 10.1021/acsomega.0c06255

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  • GaN bandgap bias caused by semi-core treatment in pseudopotentials analyzed by the diffusion Monte Carlo method Reviewed

    Yutaka Nikaido, Tom Ichibha, Kousuke Nakano, Kenta Hongo, Ryo Maezono

    AIP Advances   11 ( 2 )   025225 - 025225   2021.2

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    DOI： 10.1063/5.0035047

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  • Exploring Heat-Shielding Nanoparticle-Based Materials via First-Principles Calculations and Transfer Learning Reviewed

    Tomohiro Yoshida, Ryo Maezono, Kenta Hongo

    ACS Applied Nano Materials   4 ( 2 )   1932 - 1939   2021.2

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    DOI： 10.1021/acsanm.0c03298

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  • Synthesis, Electronic Structure, and Physical Properties of Layered Oxypnictides Sr2ScCrAsO3 and Ba3Sc2Cr2As2O5 Reviewed International journal

    Sugali Pavan Kumar Naik, Yuki Iwasa, Kenta Kuramochi, Yoshihisa Ichihara, Kohji Kishio, Kenta Hongo, Ryo Maezono, Taichiro Nishio, Hiraku Ogino

    Inorganic Chemistry   60 ( 3 )   1930 - 1936   2021.1

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    New CrAs-based layered mixed-anion compounds Sr2ScCrAsO3 (SrScO-21113) and Ba3Sc2Cr2As2O5 (BaScO-32225) were synthesized, and their electronic structures and physical properties were investigated. The structures of these compounds comprise stacking of the anti-fluorite CrAs layer and perovskite-like SrScO or BaScO layers. The lattice constants of these compounds are relatively longer than those of the related compounds, such as BaCr2As2, owing to the insertion of a large perovskite blocking layer of SrScO/BaScO. While there are variations in the crystal structure of this system, such as 21113 and 32225, their chemical stability calculated by the first-principles calculations indicated that SrScO-21113 is energetically favorable compared to SrScO-32225. The formation energies of BaScO-32225 and BaScO-21113 are close to each other; in the experiment, while there was an indication of BaScO-21113 formation, only BaScO-32225 was formed as a single phase because of the low chemical stability of BaScO-21113. The partial density of states indicates that the majority of states are obtained from the 3d4-electrons of the Cr element hybridized modestly with p electrons at the Fermi energy. The magnetic properties of these compounds were paramagnetic, and they were different from related compounds, such as BaCr2As2, probably because of their long a-axis lengths. The temperature dependences of the electrical resistivities of both samples were in good agreement with the electronic band structure calculations. The variety of structures in the series of compounds with a CrAs layer results in different physical properties, and further development of new compounds may bring novel functionalities, such as superconductivity.

    DOI： 10.1021/acs.inorgchem.0c03404

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  • Intrinsic carbon-doping induced synthesis of oxygen vacancies-mediated TiO2 nanocrystals: Enhanced photocatalytic NO removal performance and mechanism Reviewed

    Zhanyong Gu, Zhitao Cui, Zijing Wang, Ken Sinkou Qin, Yusuke Asakura, Takuya Hasegawa, Kenta Hongo, Ryo Maezono, Shu Yin

    Journal of Catalysis   393   179 - 189   2021.1

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    DOI： 10.1016/j.jcat.2020.11.025

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  • Carbon vacancies and hydroxyls in graphitic carbon nitride: Promoted photocatalytic NO removal activity and mechanism Reviewed

    Zhanyong Gu, Zhitao Cui, Zijing Wang, Ken Sinkou Qin, Yusuke Asakura, Takuya Hasegawa, Satoshi Tsukuda, Kenta Hongo, Ryo Maezono, Shu Yin

    Applied Catalysis B: Environmental   279   119376 - 119376   2020.12

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    DOI： 10.1016/j.apcatb.2020.119376

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  • Ab Initio Evaluation of Complexation Energies for Cyclodextrin-Drug Inclusion Complexes Reviewed

    Kenji Oqmhula, Kenta Hongo, Ryo Maezono, Tom Ichibha

    ACS Omega   5 ( 31 )   19371 - 19376   2020.8

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    DOI： 10.1021/acsomega.0c01059

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  • Octahedral morphology of NiO with (111) facet synthesized from the transformation of NiOHCl for the NOx detection and degradation: experiment and DFT calculation Reviewed

    Angga Hermawan, Adie Tri Hanindriyo, Erland Rachmad Ramadhan, Yusuke Asakura, Takuya Hasegawa, Kenta Hongo, Miki Inada, Ryo Maezono, Shu Yin

    Inorganic Chemistry Frontiers   7 ( 18 )   3431 - 3442   2020.7

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    DOI： 10.1039/d0qi00682c

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  • Intrinsic electronic defect states of anatase using density functional theory Reviewed

    Abhishek Raghav, Adie Tri Hanindriyo, Keishu Utimula, Mohaddeseh Abbasnejad, Ryo Maezono, Emila Panda

    Computational Materials Science   184   109925 - 109925   2020.7

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    DOI： 10.1016/j.commatsci.2020.109925

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  • Ab initio thermodynamic properties of certain compounds in Nd-Fe-B system Reviewed

    Adie Tri Hanindriyo, Soumya Sridar, K.C. Hari Kumar, Kenta Hongo, Ryo Maezono

    Computational Materials Science   180   109696 - 109696   2020.7

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    DOI： 10.1016/j.commatsci.2020.109696

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  • Machine‐Learning Clustering Technique Applied to Powder X‐Ray Diffraction Patterns to Distinguish Compositions of ThMn 12 ‐Type Alloys Reviewed

    Keishu Utimula, Rutchapon Hunkao, Masao Yano, Hiroyuki Kimoto, Kenta Hongo, Shogo Kawaguchi, Sujin Suwanna, Ryo Maezono

    Advanced Theory and Simulations   3 ( 7 )   2000039 - 2000039   2020.7

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    DOI： 10.1002/adts.202000039

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  • Synergy of Binary Substitutions for Improving the Cycle Performance in LiNiO2 Revealed by Ab Initio Materials Informatics Reviewed International journal

    Tomohiro Yoshida, Ryo Maezono, Kenta Hongo

    ACS Omega   5 ( 22 )   13403 - 13408   2020.6

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    We explore LiNiO2-based cathode materials with two-element substitutions by an ab initio simulation-based materials informatics (AIMI) approach. According to our previous study, a higher cycle performance strongly correlates with less structural change during the charge-discharge cycles; the latter can be used for evaluating the former. However, if we target the full substitution space, full simulations are infeasible even for all binary combinations. To circumvent such an exhaustive search, we rely on Bayesian optimization. Actually, by searching only 4% of all of the combinations, our AIMI approach discovered two promising combinations, Cr-Mg and Cr-Re, whereas each atom itself never improved the performance. We conclude that the synergy never emerges from a common strategy restricted to combinations of "good" elements that individually improve the performance. In addition, we propose a guideline for the binary substitutions by elucidating the mechanism of the crystal structure change.

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  • Electrochemical Properties and Crystal Structure of Li+/H+ Cation-Exchanged LiNiO2 Reviewed

    Takahiro Toma, Ryo Maezono, Kenta Hongo

    ACS Applied Energy Materials   3 ( 4 )   4078 - 4087   2020.4

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    DOI： 10.1021/acsaem.0c00602

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  • Speeding up ab initio diffusion Monte Carlo simulations by a smart lattice regularization Reviewed International journal

    Kousuke Nakano, Ryo Maezono, Sandro Sorella

    Physical Review B   101 ( 15 )   2020.4

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    DOI： 10.1103/physrevb.101.155106

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  • Two-Dimensional Perovskite Oxynitride K2LaTa2O6N with an H+/K+ Exchangeability in Aqueous Solution to Form Stable Photocatalyst for Visible-Light H2 Evolution Reviewed International journal

    Takayoshi Oshima, Tom Ichibha, Kenji Oqmhula, Keisuke Hibino, Hiroto Mogi, Shunsuke Yamashita, Kotaro Fujii, Yugo Miseki, Kenta Hongo, Daling Lu, Ryo Maezono, Kazuhiro Sayama, Masatomo Yashima, Koji Kimoto, Hideki Kato, Masato Kakihana, Hiroshi Kageyama, Kazuhiko Maeda

    Angew. Chem., Int. Ed.   59 ( 24 )   9736 - 9743   2020.3

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    DOI： 10.1002/ange.202002534

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  • Light Absorption Properties and Electronic Band Structures of Lead‐Vanadium Oxyhalide Apatites Pb 5 (VO 4 ) 3 X (X=F, Cl, Br, I) Reviewed

    Masashi Nakamura, Kenji Oqmhula, Keishu Utimula, Miharu Eguchi, Kengo Oka, Kenta Hongo, Ryo Maezono, Kazuhiko Maeda

    Chemistry – An Asian Journal   15 ( 4 )   540 - 545   2020.2

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    DOI： 10.1002/asia.201901692

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  • 3D structured laser engraves decorated with gold nanoparticle SERS chips for paraquat herbicide detection in environments Reviewed

    Raju Botta, Pitak Eiamchai, Mati Horprathum, Saksorn Limwichean, Chanunthorn Chananonnawathorn, Viyapol Patthanasettakul, Ryo Maezono, Apichai Jomphoak, Noppadon Nuntawong

    Sensors and Actuators B: Chemical   304   127327 - 127327   2020.2

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  • DFT  +  U study of H2O adsorption and dissociation on stoichiometric and nonstoichiometric CuO(1 1 1) surfaces Reviewed

    Faozan Ahmad, Mohammad Kemal Agusta, Ryo Maezono, Hermawan Kresno Dipojono

    Journal of Physics: Condensed Matter   32 ( 4 )   045001 - 045001   2020.1

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    DOI： 10.1088/1361-648x/ab4b34

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  • Inconsistencies in ab initio evaluations of non-additive contributions of DNA stacking energies Reviewed

    Ken Sinkou Qin, Tom Ichibha, Kenta Hongo, Ryo Maezono

    Chemical Physics   529   110554 - 110554   2020.1

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    DOI： 10.1016/j.chemphys.2019.110554

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  • New layered perovskite family built from [CeTa2O7]− layers: coloring mechanism from unique multi-transitions Reviewed International journal

    Takuya Hasegawa, Atsushi Shigee, Yoshinori Nishiwaki, Makoto Nagasako, Adie Tri Hanindriyo, Kenta Hongo, Ryo Maezono, Tadaharu Ueda, Shu Yin

    Chemical Communications   56 ( 61 )   8591 - 8594   2020

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    <p>A Ce3+-based layered perovskite compound, Dion–Jacobson type RbCeTa2O7, has been discovered for the first time by introducing only a trivalent cerium ion to form [CeTa2O7]− layers.</p>

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  • Ti interstitial flows giving rutile TiO2 reoxidation process enhancement in (001) surface Reviewed

    Tom Ichibha, Anouar Benali, Kenta Hongo, Ryo Maezono

    Physical Review Materials   3 ( 12 )   125801 - 125801   2019.12

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    DOI： 10.1103/physrevmaterials.3.125801

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  • Method for the Calculation of the Hamakerconstants of Organic Materials by the Lifshitz Macroscopic Approach With DFT Reviewed International journal

    Hideyuki Takagishi, Takashi Masuda, Tatsuya Shimoda, Ryo Maezono, Kenta Hongo

    The Journal of Physical ChemistryA   123 ( 40 )   8726 - 8733   2019.10

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    The Hamaker constants, which are coefficients providing quantitative information on intermolecular forces, were calculated for a number of different materials according to the Lifshitz theory via simple DFT calculations without any experimental measurements being performed. The physical properties (polarizability, dipole moment, molecular volume, and vibrational frequency) of organic molecules were calculated using the B3LYP density functional and the aug-cc-pVDZ basis set. Values for the Hamaker constants were obtained using the approximation of the Lorentz-Lorenz equation and Onsager’s equation with these properties. It was found that, in the case of “nonassociative” materials, such as hydrocarbons, ethers, ketones, aldehydes, carboxylic acids, esters, nitriles, and hydrosilanes, and halides, the calculated Hamaker constants were similar in value to their experimentally determined counterparts. Moreover, with this calculation method, it is easy to create the molecular model and the CPU time can be shortened.

    DOI： 10.1021/acs.jpca.9b06433

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  • Synthesis, optical properties, and band structures of a series of layered mixed-anion compounds Reviewed

    Yuki Iwasa, Hiraku Ogino, Dongjoon Song, Verdad C. Agulto, Kohei Yamanoi, Toshihiko Shimizu, Jumpei Ueda, Kenta Hongo, Ryo Maezono, Setsuhisa Tanabe, Nobuhiko Sarukura

    Journal of Materials Science: Materials in Electronics   30 ( 18 )   16827 - 16832   2019.9

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    DOI： 10.1007/s10854-019-01380-3

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  • Ab initio search of polymer crystals with high thermal conductivity Reviewed

    Keishu Utimula, Tom Ichibha, Ryo Maezono, Kenta Hongo

    Chemistry of Materials   31 ( 13 )   4649 - 4656   2019.7

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    DOI： 10.1021/acs.chemmater.9b00020

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  • Density functional study of methyl butanoate adsorption and its C-O bonds cleavage on MoS<inf>2</inf>-based catalyst with various loads of Ni promoters Reviewed

    Wahyu Aji Eko Prabowo, Subagjo, Nugraha, Mohammad Kemal Agusta, Adhitya Gandaryus Saputro, Supriadi Rustad, Ryo Maezono, Wilson Agerico Dino, Hermawan Kresno Dipojono

    Journal of Physics Condensed Matter   31 ( 36 )   2019.6

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    DOI： 10.1088/1361-648X/ab2400

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  • First-Principles Study of Structural Transition in LiNiO2 and High Throughput Screening for Long Life Battery Reviewed

    Tomohiro Yoshida, Kenta Hongo, Ryo Maezono

    J. Phys. Chem. C   123 ( 23 )   14126 - 14131   2019.6

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  • Synthesis of Ba1-x SrxYSi2O5N and Discussion based on Structure Analysis and DFT Calculation Reviewed

    Takuya Yasunaga, Makoto Kobayashi, Kenta Hongo, Kotaro Fujii, Shunsuke Yamamoto, Ryo Maezono, Masatomo Yashima, Masaya Mitsuishi, Hideki Kato, Masato Kakihana

    J. Sold State Chem.   276   266 - 271   2019.5

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    DOI： 10.1016/j.jssc.2019.05.012

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  • All-Electron Quantum Monte Carlo with Jastrow Single Determinant Ansatz: Application to the Sodium Dimer Reviewed

    Kousuke Nakano, Ryo Maezono, Sandro Sorella

    J. Chem. Theory Comput.   15 ( 7 )   4044 - 4055   2019.5

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    In this work, we report potential energy surfaces (PESs) of the sodium dimer calculated by variational (VMC) and lattice-regularized diffusion Monte Carlo (LRDMC). The VMC calculation is accurate for determining the equilibrium distance and the qualitative shape of the experimental PES. Remarkably, after the application of the LRDMC projection to this single determinant ansatz, namely, the Jastrow Antisymmetrized Geminal Power (JAGP), chemical accuracy (∼1 kcal/mol) is reached in the binding energy, and the obtained equilibrium internuclear distance and harmonic vibrational frequency are in very good agreement with the experimental ones. This outcome is crucially dependent on the quality of the optimization used to determine the best possible trial function within the chosen ansatz. The strategy adopted in this work is to minimize the variational energy by initializing the trial function with the density functional theory (DFT) single determinant ansatz expanded exactly in the same atomic basis used for the corresponding VMC and LRDMC calculations. This atomic basis is reshaped ad-hoc for QMC calculations. Indeed, we multiply the standard Gaussian-type atomic orbitals by a one-body Jastrow factor, satisfying, in this way, the electron–ion cusp conditions. In order to achieve these important advantages, we have defined a very efficient DFT algorithm in the mentioned basis, by estimating the corresponding matrix elements on a mesh, and by using a much finer mesh grid in the vicinity of nuclei.

    DOI： 10.1021/acs.jctc.9b00295

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  • Crystal structure analysis and evidence of mixed anion coordination at the Ce3+ site in Y3Al2(Al,Si)(3)(O,N)(12) oxynitride garnet phosphor Reviewed

    K. Asami, M. Shiraiwa, J. Ueda, K. Fujii, K. Hongo, R. Maezono, M. G. Brik, M. Yashima, S. Tanabe

    J. Mater. Chem. C   7 ( 5 )   1330 - 1336   2019.2

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  • High-Pressure Synthesis of A2 NiO2 Ag2 Se2 (A=Sr, Ba) with a High-Spin Ni2+ in Square-Planar Coordination Reviewed

    Yuki Matsumoto, Takafumi Yamamoto, Kousuke Nakano, Hiroshi Takatsu, Taito Murakami, Kenta Hongo, Ryo Maezono, Hiraku Ogino, Dongjoon Song, Craig M. Brown, Cédric Tassel, Hiroshi Kageyama

    Angewandte Chemie International Edition   58 ( 3 )   756 - 759   2019.1

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    DOI： 10.1002/anie.201810161

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  • Crystal structure analysis and evidence of mixed anion coordination at the Ce 3+ site in Y <inf>3</inf> Al <inf>2</inf> (Al,Si) <inf>3</inf> (O,N) <inf>12</inf> oxynitride garnet phosphor Reviewed

    Kazuki Asami, Masahiro Shiraiwa, Jumpei Ueda, Kotaro Fujii, Kenta Hongo, Ryo Maezono, Mikhail G. Brik, Masatomo Yashima, Setsuhisa Tanabe

    Journal of Materials Chemistry C   7 ( 5 )   1330 - 1336   2019

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    DOI： 10.1039/c8tc04980g

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  • First-principles anharmonic vibrational study of the structure of calcium silicate under lower mantle conditions Reviewed

    J.C.A. Prentice, R. Maezono, R.J. Needs

    Phys. Rev. B   99 ( 064101 )   2019

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    DOI： 10.1103/PhysRevB.99.064101

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  • A new ab initio modeling scheme for the ion self-diffusion coefficient applied to the ε-Cu3Sn phase of the Cu–Sn alloy Reviewed International journal

    T. Ichibha, G. Prayogo, K. Hongo, R. Maezono

    Phys. Chem. Chem. Phys.   21 ( 9 )   5158 - 5164   2019

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    We present a new scheme for modeling of the ion self-diffusion coefficient. Our scheme broadens the applicable scope of the 'ab initio + modeling' approach, which combines modeling of the self-diffusion coefficient with ab initio predictions. Essential concepts in our scheme are 'domain division' and 'coarse-graining' of the diffusion network, according to calculated barrier energies. With the former concept, the diffusion network is divided into a few types of simple disjunct domains. Their networks are further simplified with the latter idea that groups some ion sites and regards them as just a single site. We applied this scheme to Cu diffusion in the ε-Cu3Sn phase of the Cu-Sn alloy and succeeded in reproducing experimental diffusion coefficients in a wide range of temperature.

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  • Bandgap reduction of photocatalytic TiO2 nanotube by Cu doping Reviewed

    S. Khajoei Gharaei, M. Abbasnejad, Ryo Maezono

    Scientific Reports   8 ( 1 )   2018.12

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    DOI： 10.1038/s41598-018-32130-w

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  • Development of persistent phosphor of Eu2+ doped Ba<inf>2</inf>SiO<inf>4</inf> by Er3+ codoping based on vacuum referred binding energy diagram Reviewed

    Kazuki Asami, Jumpei Ueda, Kotaro Yasuda, Kenta Hongo, Ryo Maezono, Mikhail G. Brik, Setsuhisa Tanabe

    Optical Materials   84   436 - 441   2018.10

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    DOI： 10.1016/j.optmat.2018.07.021

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  • Quantum Monte Carlo calculations of energy gaps from first principles Reviewed

    R. J. Hunt, M. Szyniszewski, G. I. Prayogo, R. Maezono, N. D. Drummond

    Physical Review B   98 ( 7 )   075122   2018.8

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    DOI： 10.1103/physrevb.98.075122

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  • Quantum Monte Carlo calculations of energy gaps from first principles Reviewed

    R. J. Hunt, M. Szyniszewski, G. I. Prayogo, R. Maezono, N. D. Drummond

    Physical Review B   98 ( 7 )   2018.8

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    DOI： 10.1103/physrevb.98.075122

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  • Undoped Layered Perovskite Oxynitride Li2 LaTa2 O6 N for Photocatalytic CO2 Reduction with Visible Light. Reviewed International journal

    Takayoshi Oshima, Tom Ichibha, Ken Sinkou Qin, Kanemichi Muraoka, Junie Jhon M Vequizo, Keisuke Hibino, Ryo Kuriki, Shunsuke Yamashita, Kenta Hongo, Tomoki Uchiyama, Kotaro Fujii, Daling Lu, Ryo Maezono, Akira Yamakata, Hideki Kato, Koji Kimoto, Masatomo Yashima, Yoshiharu Uchimoto, Masato Kakihana, Osamu Ishitani, Hiroshi Kageyama, Kazuhiko Maeda

    Angewandte Chemie (International ed. in English)   57 ( 27 )   8154 - 8158   2018.7

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  • Host-guest interactions of plumbagin with β-cyclodextrin, dimethyl-β-cyclodextrin and hydroxypropyl-β-cyclodextrin: Semi-empirical quantum mechanical PM6 and PM7 methods Reviewed

    Ornin Srihakulung, Ryo Maezono, Pisanu Toochinda, Waree Kongprawechnon, Apichart Intarapanich, Luckhana Lawtrakul

    Scientia Pharmaceutica   86 ( 2 )   2018.6

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    DOI： 10.3390/scipharm86020020

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  • A Stable, Narrow-Gap Oxyfluoride Photocatalyst for Visible-Light Hydrogen Evolution and Carbon Dioxide Reduction Reviewed

    Ryo Kuriki, Tom Ichibha, Kenta Hongo, Daling Lu, Ryo Maezono, Hiroshi Kageyama, Osamu Ishitani, Kengo Oka, Kazuhiko Maeda

    Journal of the American Chemical Society   140 ( 21 )   6648 - 6655   2018.5

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    DOI： 10.1021/jacs.8b02822

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  • Stabilization Mechanism of the Tetragonal Structure in a Hydrothermally Synthesized BaTiO3 Nanocrystal Reviewed

    Kenta Hongo, Sinji Kurata, Apichai Jomphoak, Miki Inada, Katsuro Hayashi, Ryo Maezono

    Inorganic Chemistry   57 ( 9 )   5413 - 5419   2018.5

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    DOI： 10.1021/acs.inorgchem.8b00381

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  • Computational approach to evaluation of Hamaker constants Reviewed

    Hongo Kenta, Maezono Ryo

    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY   255   2018.3

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  • Phonon-induced superstructures in layered titanium-oxypnictides superconductors Reviewed

    Maezono Ryo, Nakano Kousuke, Hongo Kenta

    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY   255   2018.3

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  • Ab initio thermal conductivity evaluation of polymer systems Reviewed

    Uchimura Keishu, Ichibha Tom, Maezono Ryo, Hongo Kenta

    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY   255   2018.3

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  • Adhesion of electrodes on diamond (111) surface: A DFT study Reviewed

    Tom Ichibha, Kenta Hongo, I. Motochi, N. W. Makau, G. O. Amolo, Ryo Maezono

    Diamond and Related Materials   81   168 - 175   2018.1

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    DOI： 10.1016/j.diamond.2017.12.008

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  • Light Absorption Properties and Electronic Band Structures of Lead Titanium Oxyfluoride Photocatalysts Pb2Ti4O9F2 and Pb2Ti2O5.4F1.2 Reviewed

    H. Wakayama, K. Utimura, T. Ichibha, R Kuriki, K. Hongo, R. Maezono, K. Oka, K. Maeda

    J. Phys. Chem. C   122 ( 46 )   26506 - 26511   2018

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    DOI： 10.1021/acs.jpcc.8b08953

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  • Investigation of photocatalytic behavior of Cu-TiO2 nanotube Reviewed

    S.K. Gharaei, M. Abbasnejad, R. Maezono

    Sci. Rep.   8 ( 14192 )   2018

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    DOI： 10.1038/s41598-018-32130-w

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  • Valence Band Engineering of Layered Bismuth Oxyhalides toward Stable Visible-Light Water Splitting: Madelung Site Potential Analysis Reviewed

    Daichi Kato, Kenta Hongo, Ryo Maezono, Masanobu Higashi, Hironobu Kunioku, Masayoshi Yabuuchi, Hajime Suzuki, Hiroyuki Okajima, Chengchao Zhong, Kousuke Nakano, Ryu Abe, Hiroshi Kageyama

    JOURNAL OF THE AMERICAN CHEMICAL SOCIETY   139 ( 51 )   18725 - 18731   2017.12

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    DOI： 10.1021/jacs.7b11497

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  • A Computational Scheme To Evaluate Hamaker Constants of Molecules with Practical Size and Anisotropy Reviewed

    Kenta Hongo, Ryo Maezono

    JOURNAL OF CHEMICAL THEORY AND COMPUTATION   13 ( 11 )   5217 - 5230   2017.11

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    DOI： 10.1021/acs.jctc.6b01159

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  • Investigation into Structural Phase Transitions in Layered Titanium-Oxypnictides by a Computational Phonon Analysis Reviewed

    Kousuke Nakano, Kenta Hongo, Ryo Maezono

    INORGANIC CHEMISTRY   56 ( 22 )   13732 - 13740   2017.11

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    DOI： 10.1021/acs.inorgchem.7b01709

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  • Plasticity and crack extension in single-crystalline long-period stacking ordered structures of Mg85Zn6Y9 alloy under micro-bending Reviewed

    Yoji Mine, Ryo Maezono, Tsuyoshi Mayama, Jing Wu, Yu Lung Chiu, Paul Bowen, Kazuki Takashima

    JOURNAL OF ALLOYS AND COMPOUNDS   718   433 - 442   2017.9

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    DOI： 10.1016/j.jallcom.2017.05.192

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  • Diffusion quantum Monte Carlo study of excitonic complexes in two-dimensional transition-metal dichalcogenides Reviewed

    E. Mostaani, M. Szyniszewski, C. H. Price, R. Maezono, M. Danovich, R. J. Hunt, N. D. Drummond, V. I. Fal'ko

    PHYSICAL REVIEW B   96 ( 7 )   2017.8

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    DOI： 10.1103/PhysRevB.96.075431

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  • Selectivity of CO and NO adsorption on ZnO (0002) surfaces: A DFT investigation Reviewed

    Nugraha, Adhitya Gandaryus Saputro, Mohammad Kemal Agusta, Brian Yuliarto, Hermawan K. Dipojono, Febdian Rusydi, Ryo Maezono

    APPLIED SURFACE SCIENCE   410   373 - 382   2017.7

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    DOI： 10.1016/j.apsusc.2017.03.009

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  • New Insight into the Ground State of FePc: A Diffusion Monte Carlo Study Reviewed

    Tom Ichibha, Zhufeng Hou, Kenta Hongo, Ryo Maezono

    SCIENTIFIC REPORTS   7   2017.5

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    DOI： 10.1038/s41598-017-01668-6

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  • Bayesian molecularL design with a chemical language model Reviewed

    Hisaki Ikebata, Kenta Hongo, Tetsu Isomura, Ryo Maezono, Ryo Yoshida

    JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN   31 ( 4 )   379 - 391   2017.4

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    DOI： 10.1007/s10822-016-0008-z

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  • Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO2 polymorphs Reviewed

    John Trail, Bartomeu Monserrat, Pablo Lopez Rios, Ryo Maezono, Richard J. Needs

    PHYSICAL REVIEW B   95 ( 12 )   2017.3

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    DOI： 10.1103/PhysRevB.95.121108

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  • Exotic phase transition and superconductivity in layered titanium-oxypnictides implied by a computational phonon analysis

    Kousuke Nakano, Kenta Hongo, Ryo Maezono

    2017.2

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    We applied $ab$ $initio$ phonon analysis to layered titanium-oxypnictides,<br />
    Na$_2$Ti$_2Pn_2$O ($Pn$ = As, Sb), and found a clear contrast between the cases<br />
    with lighter/heavier pnictogen in comparisons with experiments. The result<br />
    completely explains the experimental structure, $C$2/$m$ for $Pn$ = As, within<br />
    the conventional electron-phonon framework, while there arise discrepancies<br />
    when the pnictogen gets heavier, being in the same trend for the BaTi$_2Pn_2$O<br />
    ($Pn$ = As, Sb, Bi) case. The fact implies a systematic dependence on pnictogen<br />
    to tune the mechanism of the phase transition and superconductivity from<br />
    conventional to exotic.

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  • Theoretical Investigation of Molecular Calculations on Inclusion Complexes of Plumbagin with beta-cyclodextrins Reviewed

    2017 FOURTH ASIAN CONFERENCE ON DEFENCE TECHNOLOGY - JAPAN (ACDT)   36 - 40   2017

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  • Influence of endohedral confinement of atoms on structural and dynamical properties of the C60 fullerene Reviewed

    A. J. Etindele, R. Maezono, R. L. Melingui Melono, O. Motapon

    Chemical Physics Letters   685   395 - 400   2017

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    DOI： 10.1016/j.cplett.2017.07.074

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  • Computational Design of Ni-Zn Based Catalyst for Direct Hydrazine Fuel Cell Catalyst Using Density Functional Theory Reviewed

    Adie Tri Hanindriyo, T.B.M. Yusuf Yuda Prawira, Mohammad Kemal Agusta, Ryo Maezono, Hermawan K. Dipojono

    Procedia Engineering   170   148 - 153   2017

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    DOI： 10.1016/j.proeng.2017.03.034

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  • Density functional theory of graphene/Cu phthalocyanine composite material Reviewed

    A. Jomphoak, R. Maezono, T. Onjun

    Surface and Coatings Technology   306   236 - 239   2016.11

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    DOI： 10.1016/j.surfcoat.2016.06.015

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  • Density functional study of adsorptions of CO2, NO2 and SO2 molecules on Zn(0002) surfaces Reviewed

    Nugraha, A. G. Saputro, M. K. Agusta, B. Yuliarto, H. K. Dipojono, R. Maezono

    Journal of Physics: Conference Series   739 ( 1 )   012080 - 012080   2016.9

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    DOI： 10.1088/1742-6596/739/1/012080

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  • First-Principles Molecular Dynamics Study on Helium- filled Carbon Nanotube Reviewed

    M. K. Agusta, I. Prasetiyo, A. G. Saputro, R. Maezono, H. K. Dipojono

    Journal of Physics: Conference Series   739 ( 1 )   012081 - 012081   2016.9

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    DOI： 10.1088/1742-6596/739/1/012081

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  • DFT study of the formate formation on Ni(111) surface doped by transition metals [Ni(111)-M; M=Cu, Pd, Pt, Rh] Reviewed

    Nugraha, A. G. Saputro, M. K. Agusta, F. Rusydi, R. Maezono, H. K. Dipojono

    Journal of Physics: Conference Series   739 ( 1 )   012082 - 012082   2016.9

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    DOI： 10.1088/1742-6596/739/1/012082

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  • Phonon dispersions and Fermi surfaces nesting explaining the variety of charge ordering in titanium-oxypnictides superconductors Reviewed

    Kousuke Nakano, Kenta Hongo, Ryo Maezono

    SCIENTIFIC REPORTS   6   29661 - 29661   2016.7

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    DOI： 10.1038/srep29661

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  • Practical Diffusion Monte Carlo Simulations for Large Noncovalent Systems Reviewed

    Kenta Hongo, Ryo Maezono

    RECENT PROGRESS IN QUANTUM MONTE CARLO   1234   127 - 143   2016

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    Language：English   Publishing type：Research paper (international conference proceedings)  

    DOI： 10.1021/bk-2016-1234.ch009

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  • QMC force evaluations and its optimization scheme

    Nakano Kousuke, Maezono Ryo, Sorella Sandro

    Meeting Abstracts of the Physical Society of Japan   71   2849 - 2849   2016

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    Language：Japanese   Publisher：The Physical Society of Japan  

    DOI： 10.11316/jpsgaiyo.71.2.0_2849

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  • Emergence of a Kondo singlet state with Kondo temperature well beyond 1000 K in a proton-embedded electron gas Reviewed

    Yasutami Takada, Ryo Maezono, Kanako Yoshizawa

    PHYSICAL REVIEW B   92 ( 15 )   2015.10

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1103/PhysRevB.92.155140

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  • QMC and phonon study of super-hard cubic boron carbon nitride Reviewed

    Michael O. Atambo, N. W. Makau, G. O. Amolo, Ryo Maezono

    MATERIALS RESEARCH EXPRESS   2 ( 10 )   2015.10

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1088/2053-1591/2/10/105902

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  • Diffusion Monte Carlo Study of Para-Diiodobenzene Polymorphism Revisited Reviewed

    Kenta Hongo, Mark A. Watson, Toshiaki Iitaka, Alan Aspuru-Guzik, Ryo Maezono

    JOURNAL OF CHEMICAL THEORY AND COMPUTATION   11 ( 3 )   907 - 917   2015.3

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/ct500401p

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  • Deformation Behavior of Long-Period Stacking Ordered Structured Single Crystals in Mg85Zn6Y9 Alloy Reviewed

    Yoji Mine, Ryo Maezono, Hiroaki Oda, Michiaki Yamasaki, Yoshihito Kawamura, Kazuki Takashima

    MATERIALS TRANSACTIONS   56 ( 7 )   952 - 956   2015

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.2320/matertrans.MH201415

    Web of Science

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  • 16pAB-4 Ab initio quantum Monte Carlo study of the stability of an isolated hydrogen in rutile SiO_2

    Yamamoto A., Yoshizawa Y., Akashi R., Maezono R., Tsuneyuki S.

    Meeting Abstracts of the Physical Society of Japan   70   2415 - 2415   2015

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    Language：Japanese   Publisher：The Physical Society of Japan (JPS)  

    DOI： 10.11316/jpsgaiyo.70.2.0_2415

    CiNii Books

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  • Anomalous nonadditive dispersion interactions in systems of three one-dimensional wires Reviewed

    Alston J. Misquitta, Ryo Maezono, Neil D. Drummond, Anthony J. Stone, Richard J. Needs

    PHYSICAL REVIEW B   89 ( 4 )   2014.1

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1103/PhysRevB.89.045140

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  • Excitons and biexcitons in symmetric electron-hole bilayers Reviewed

    Ryo Maezono, Pablo Lopez Rios, Tetsuo Ogawa, Richard J. Needs

    PHYSICAL REVIEW LETTERS   110 ( 21 )   2013.5

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1103/PhysRevLett.110.216407

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  • The Importance of Electron Correlation on Stacking Interaction of Adenine-Thymine Base-Pair Step in B-DNA: A Quantum Monte Carlo Study Reviewed

    Kenta Hongo, Nguyen Thanh Cuong, Ryo Maezono

    JOURNAL OF CHEMICAL THEORY AND COMPUTATION   9 ( 2 )   1081 - 1086   2013.2

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1021/ct301065f

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  • GPGPU for orbital function evaluation with a new updating scheme Reviewed

    Yutaka Uejima, Ryo Maezono

    JOURNAL OF COMPUTATIONAL CHEMISTRY   34 ( 2 )   83 - 94   2013.1

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/jcc.23106

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  • Quantum Monte Carlo study of pressure-induced B3-B1 phase transition in GaAs Reviewed

    C. N.M. Ouma, M. Z. Mapelu, N. W. Makau, G. O. Amolo, Ryo Maezono

    Physical Review B - Condensed Matter and Materials Physics   86 ( 10 )   2012.9

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1103/PhysRevB.86.104115

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  • Quantum Monte Carlo study of pressure-induced B3-B1 phase transition in GaAs Reviewed

    C. N. M. Ouma, M. Z. Mapelu, N. W. Makau, G. O. Amolo, Ryo Maezono

    PHYSICAL REVIEW B   86 ( 10 )   2012.9

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    DOI： 10.1103/PhysRevB.86.104115

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  • Quantum Monte Carlo study of high-pressure cubic TiO 2 Reviewed

    M. Abbasnejad, E. Shojaee, M. R. Mohammadizadeh, M. Alaei, Ryo Maezono

    Applied Physics Letters   100 ( 26 )   261902 - 261902   2012.6

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1063/1.4730608

    Web of Science

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  • Structural, electronic, and dynamical properties of Pca21-TiO2 by first principles Reviewed

    M. Abbasnejad, M. R. Mohammadizadeh, R. Maezono

    EPL   97 ( 5 )   2012.3

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    DOI： 10.1209/0295-5075/97/56003

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  • A benchmark quantum Monte Carlo study of the ground state chromium dimer Reviewed

    Kenta Hongo, Ryo Maezono

    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY   112 ( 5 )   1243 - 1255   2012.3

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/qua.23113

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  • A Quantum Monte Carlo Study of the Ground State Chromium Dimer Reviewed

    Kenta Hongo, Ryo Maezono

    ADVANCES IN QUANTUM MONTE CARLO   1094   91 - 99   2012

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    Language：English   Publishing type：Research paper (international conference proceedings)  

    DOI： 10.1021/bk-2012-1094.ch008

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  • Quantum Monte Carlo Simulations with RANLUX Random Number Generator Reviewed

    Kenta HONGO, Ryo MAEZONO

    Progress in Nuclear Science and Technology   2 ( 0 )   51 - 55   2011.10

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    Authorship：Last author   Publishing type：Research paper (scientific journal)   Publisher：The Atomic Energy Society of Japan  

    DOI： 10.15669/pnst.2.51

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  • Ab initio quantum Monte Carlo study of the binding of a positron to alkali-metal hydrides Reviewed

    Yukiumi Kita, Ryo Maezono, Masanori Tachikawa, Mike D. Towler, Richard J. Needs

    JOURNAL OF CHEMICAL PHYSICS   135 ( 5 )   2011.8

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1063/1.3620151

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  • Acceleration of a QM/MM-QMC Simulation Using GPU Reviewed

    Yutaka Uejima, Tomoharu Terashima, Ryo Maezono

    JOURNAL OF COMPUTATIONAL CHEMISTRY   32 ( 10 )   2264 - 2272   2011.7

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/jcc.21809

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  • Size dependence of the bulk modulus of semiconductor nanocrystals from first-principles calculations Reviewed

    R. Cherian, C. Gerard, P. Mahadevan, Nguyen Thanh Cuong, Ryo Maezono

    PHYSICAL REVIEW B   82 ( 23 )   2010.12

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1103/PhysRevB.82.235321

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  • Diamond toβ-tin phase transition in Si within diffusion quantum Monte Carlo Reviewed

    Ryo Maezono, N. D. Drummond, A. Ma, R. J. Needs

    Physical Review B   82 ( 18 )   2010.11

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    Authorship：Lead author   Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1103/physrevb.82.184108

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    Other Link： http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.82.184108/fulltext

  • Optimum and efficient sampling for variational quantum Monte Carlo Reviewed

    J. R. Trail, Ryo Maezono

    JOURNAL OF CHEMICAL PHYSICS   133 ( 17 )   2010.11

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1063/1.3488651

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  • Random number generators tested on quantum Monte Carlo simulations Reviewed

    Kenta Hongo, Ryo Maezono, Kenichi Miura

    Journal of Computational Chemistry   31 ( 11 )   2186 - 2194   2010.3

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1002/jcc.21509

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  • Optimization of Many-Body Wave Function Reviewed

    Ryo Maezono

    JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE   6 ( 12 )   2474 - 2482   2009.12

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  • Ab initio quantum Monte Carlo study of the positronic hydrogen cyanide molecule Reviewed

    Yukiumi Kita, Ryo Maezono, Masanori Tachikawa, Mike Towler, Richard J. Needs

    JOURNAL OF CHEMICAL PHYSICS   131 ( 13 )   2009.10

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1063/1.3239502

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  • Quantum Monte Carlo study of porphyrin transition metal complexes Reviewed

    Jun Koseki, Ryo Maezono, Masanori Tachikawa, M. D. Towler, R. J. Needs

    JOURNAL OF CHEMICAL PHYSICS   129 ( 8 )   2008.8

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1063/1.2966003

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  • Fragmentation method combined with quantum Monte Carlo calculations Reviewed

    Ryo Maezono, Hirofumi Watanabe, Shigenori Tanaka, M. D. Towler, R. J. Needs

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   76 ( 6 )   2007.6

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1143/JPSJ.76.064301

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  • Equation of state and raman frequency of diamond from quantum Monte Carlo simulations Reviewed

    Ryo Maezono, A. Ma, M. D. Towler, R. J. Needs

    PHYSICAL REVIEW LETTERS   98 ( 2 )   2007.1

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    DOI： 10.1103/PhysRevLett.98.025701

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  • Ab Initio Biomolecular Calculations Using Quantum Monte Carlo Combined with the Fragment Molecular Orbital Method

    R. Maezono, H. Watanabe, S. Tanaka

    “Advances in Quantum Monte Carlo”   pp. 141-146.   141 - 146   2007

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  • Multi-Component quantum Monte Carlo study on the positron-molecular compounds Reviewed

    Yukiumi Kita, Ryo Maezono, Masanori Tachikawa

    RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B   7A-B   1498 - 1501   2006

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  • Multi-component quantum Monte Carlo study on the positron-molecular compounds Reviewed

    Kita Yukiumi, Maezono Ryo, Tachikawa Masanori

    RECENT PROGRESS IN COMPUTATIONAL SCIENCES AND ENGINEERING, VOLS 7A AND 7B   7A-B   260 - +   2006

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  • Interpretation of Hund's multiplicity rule for the carbon atom Reviewed

    K Hongo, R Maezono, Y Kawazoe, H Yasuhara, MD Towler, RJ Needs

    JOURNAL OF CHEMICAL PHYSICS   121 ( 15 )   7144 - 7147   2004.10

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1063/1.1795151

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  • Jahn-Teller effect and electron correlation in manganites Reviewed

    Ryo Maezono, Naoto Nagaosa

    Physical Review B   67 ( 6 )   2003.2

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    Authorship：Lead author,　Corresponding author   Language：English   Publishing type：Research paper (scientific journal)   Publisher：American Physical Society (APS)  

    DOI： 10.1103/physrevb.67.064413

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    Other Link： http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.67.064413/fulltext

  • Quantum Monte Carlo study of sodium Reviewed

    Ryo Maezono, D. Towler, Y. Lee, J. Needs

    Physical Review B - Condensed Matter and Materials Physics   68 ( 16 )   2003

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    Language：English   Publishing type：Research paper (scientific journal)  

    DOI： 10.1103/PhysRevB.68.165103

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  • Complex orbital state in manganites Reviewed

    R. Maezono, N. Nagaosa

    Physical Review B - Condensed Matter and Materials Physics   62 ( 17 )   11576 - 11580   2000.11

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    Authorship：Lead author,　Corresponding author   Language：English   Publishing type：Research paper (scientific journal)   Publisher：American Physical Society (APS)  

    DOI： 10.1103/PhysRevB.62.11576

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    Other Link： http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.62.11576/fulltext

  • Spin and orbital ordering in double-layered manganites Reviewed

    Ryo Maezono, Naoto Nagaosa

    Physical Review B   61 ( 3 )   1825 - 1830   2000.1

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    Authorship：Lead author,　Corresponding author   Language：English   Publishing type：Research paper (scientific journal)   Publisher：American Physical Society (APS)  

    DOI： 10.1103/physrevb.61.1825

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    Other Link： http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.61.1825/fulltext

  • Theory of spin-wave excitation in manganites Reviewed

    Ryo Maezono, Naoto Nagaosa

    Physical Review B   61 ( 2 )   1189 - 1192   2000.1

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    Authorship：Lead author,　Corresponding author   Language：English   Publishing type：Research paper (scientific journal)   Publisher：American Physical Society (APS)  

    DOI： 10.1103/physrevb.61.1189

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    Other Link： http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.61.1189/fulltext

  • Role of orbitals in manganese oxides-ordering and fluctuation Reviewed

    R. Maezono, S. Murakami, N. Nagaosa, S. Ishihara, M. Yamanaka, H. C. Lee

    Materials Science and Engineering B: Solid-State Materials for Advanced Technology   63 ( 1-2 )   171 - 176   1999.8

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    Authorship：Lead author,　Corresponding author   Language：English   Publishing type：Research paper (scientific journal)   Publisher：Elsevier BV  

    DOI： 10.1016/S0921-5107(99)00069-0

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  • Phase diagram of manganese oxides Reviewed

    Ryo Maezono, Sumio Ishihara, Naoto Nagaosa

    Physical Review B   58 ( 17 )   11583 - 11596   1998.11

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    Authorship：Lead author   Language：English   Publishing type：Research paper (scientific journal)   Publisher：American Physical Society (APS)  

    DOI： 10.1103/physrevb.58.11583

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    Other Link： http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevB.58.11583/fulltext

  • Orbital polarization in manganese oxides Reviewed

    Ryo Maezono, Sumio Ishihara, Naoto Nagaosa

    Physical Review B   57 ( 22 )   R13993 - R13996   1998.6

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    DOI： 10.1103/physrevb.57.r13993

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Books

MISC

  • Phase stability of layered pervskite oxyarsenides

    東陽一, 長谷泉, 荻野拓, 岩佐祐希, 内村慶舟, 本郷研太, 前園涼

    日本物理学会講演概要集(CD-ROM)   78 ( 1 )   2023

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  • First Principles Calculations of Superconducting Critical Temperature of ThCr$_2$Si$_2$-Type Structure

    Gewinner Senderanto Sinaga, Keishu Utimula, Kousuke Nakano, Kenta Hongo, Ryo Maezono

    2019.11

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    Publishing type：Internal/External technical report, pre-print, etc.  

    High critical temperature (T$_c$) superconductor has a great potential in<br />
    many industrial applications. However, discovering a compound having high T$_c$<br />
    is still remaining a big challenge for experimental approach due to<br />
    time-consuming and high cost. In this paper, we investigated the critical<br />
    temperature (T$_c$) of several compounds of ThCr$_2$Si$_2$-type structure<br />
    (space group I4/mmm) since some of them had already been investigated and<br />
    trusted as the potential candidates for superconductivity. First principle<br />
    calculation was performed to compute the critical temperature (T$_c$) based on<br />
    allen-dynes equation modification of McMillian formula. In order to confirm our<br />
    calculation scheme, we compared our result with compounds which had been<br />
    experimentally determined obtained from $NIMS$ database. The result showed a<br />
    very good agreement with experimental data. Based on this scheme, finally, we<br />
    found ThCu$_2$Si$_2$ and ThAu$_2$Si$_2$ which were most likely to exhibit a<br />
    superconductivity around 3.88 K and 4.27.<br />
    $keywords$ : superconductivity, ThCr$_2$Si$_2$-type structure,<br />
    ThCu$_2$Si$_2$, ThAu$_2$Si$_2$, critical temperature

    arXiv

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  • SHRY:a $\underline{\rm S}$uite for $\underline{\rm H}$igh-th$\underline{\rm r}$oughput generation of models with atomic substitutions implemented by p$\underline{\rm y}$thon

    Keishu Utimula, Kousuke Nakano, Genki I. Prayogo, Kenta Hongo, Ryo Maezono

    2019.11

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    We considered the problem how to handle the exploding number of possibilities<br />
    to choose atomic sites to be replaced by substituents in the supercell modeling<br />
    of alloys, solid solutions, intermetallic compounds and doped materials. The<br />
    number sometimes amounts to $\sim$ trillion, as we show in some selected<br />
    examples, and hence straightforward manner to write out all the configurations<br />
    to be sorted into group-theoretically equivalent clusters becomes not<br />
    practically feasible due to the lack of the storage capacity even though there<br />
    are several tools available to perform this straightforward method. We have<br />
    developed a stochastic framework to avoid the shortage of capacity, implemented<br />
    in a package of Python scripts, named as &#039;SHRY&#039;. The package provides several<br />
    different methods to estimate the number of the symmetrically equivalent<br />
    structures from the statistical estimates obtained in the stochastic<br />
    operations. A prominent conclusion derived here is that the statistical<br />
    variation of the number of equivalent structures obtained by sorting the<br />
    limited number of sampling of substitutions is working as a promising measure<br />
    to estimate the total number of equivalent structures for the whole<br />
    distribution even without performing the whole sampling. The package also<br />
    provides a way to get a set of representative structures of each equivalent set<br />
    with much less consumptions of data storage. The package is capable to be used<br />
    as a generator to provide structural models to any following ${\it ab\ initio}$<br />
    analysis for doped materials like alloys.

    arXiv

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  • ベイズ統計と第一原理計算を基盤とする新規物質構造探査

    本郷研太, 本郷研太, 池端久貴, 磯村哲, 前園涼, 吉田亮, 吉田亮, 吉田亮

    日本セラミックス協会秋季シンポジウム講演予稿集(CD-ROM)   29th   ROMBUNNO.2H24   2016.8

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    Language：Japanese  

    J-GLOBAL

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  • $Ab$ $initio$ evaluation of Hamaker constants

    Kenta Hongo, Ryo Maezono

    2016.5

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    We propose a computational scheme to evaluate Hamaker constants, $A$, of<br />
    molecules with practical sizes and anisotropies. Upon the increasing<br />
    feasibility of diffusion Monte Carlo methods to evaluate binding curves for<br />
    such molecules to extract the constants, we discussed how to treat the<br />
    averaging over anisotropy and how to correct the bias due to the<br />
    non-additivity. By comparing among several possible ways to estimate the<br />
    constants for benzene molecules, from macroscopic Lifshitz theory<br />
    ($A_\mathrm{L}$) to $ab$ $initio$ binding curve approaches ($A_{\rm add}$), we<br />
    found reasonable trends in biases between $A_\mathrm{L}$ and $A_{\rm add}$ to<br />
    estimate more realistic $A$. We applied the scheme to cyclohexasilane molecule,<br />
    Si$_6$H$_{12}$, used in &#039;printed electronics&#039; fabrications, getting $A \sim$<br />
    105 $\pm$ 2 [zJ], being in plausible range supported even by other possible<br />
    extrapolations. The scheme provided here would open a way to use handy $ab$<br />
    $initio$ evaluations to predict wettabilities as in the form of materials<br />
    informatics over broader molecules.

    arXiv

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  • 言語モデルベースの化学構造生成手法の提案と生体活性分子をターゲットにしたInverse‐QSARモデルへの適用

    池端久貴, 本郷研太, 磯村哲, 前園涼, 吉田亮, 吉田亮

    情報処理学会研究報告(Web)   2016 ( BIO-45 )   VOL.2016‐BIO‐45,NO.10 (WEB ONLY)   2016.3

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  • ガウス過程の混合エキスパートモデルによる化学構造からの物性予測とその逆問題

    池端久貴, 吉田亮, 磯村哲, 本郷研太, 前園涼

    統計関連学会連合大会講演報告集   2015   94   2015.9

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    J-GLOBAL

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  • 分子間相互作用の量子モンテカルロ法シミュレーション

    本郷研太, 前園涼

    分子科学討論会講演プログラム&amp;要旨(Web)   9th   ROMBUNNO.2E17 (WEB ONLY)   2015

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    J-GLOBAL

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  • 10aAQ-8 Diffusion Monte Carlo method using the nodal surface of the transcorrelated wave function

    Yamamoto Y., Maezono R., Ochi M., Tsuneyuki S.

    Meeting abstracts of the Physical Society of Japan   69 ( 2 )   178 - 178   2014.8

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    Language：Japanese   Publisher：The Physical Society of Japan (JPS)  

    CiNii Books

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  • Diffusion Monte Carlo method with transcorrelated trial wavefunctions

    Yamamoto Y., Maezono R., Tsuneyuki S.

    Meeting abstracts of the Physical Society of Japan   68 ( 2 )   277 - 277   2013.8

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    Language：Japanese   Publisher：The Physical Society of Japan (JPS)  

    CiNii Books

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  • 第一原理量子モンテカルロ法によるDNAスタッキング

    本郷研太, 前園涼

    日本物理学会講演概要集   68 ( 1 )   416   2013.3

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    J-GLOBAL

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  • 26aXC-9 Quantum Monte Carlo study of DNA stacking

    Hongo Kenta, Maezono Ryo

    Meeting Abstracts of the Physical Society of Japan   68 ( 0 )   2013

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    Language：Japanese   Publisher：The Physical Society of Japan  

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  • 27pSL-6 Theoretical analysis of positronium halides by multi-component quantum Monte Carlo method

    Takeda Tomohiro, Kita Yukiumi, Maezono Ryo, Tachikawa Masanori

    Meeting abstracts of the Physical Society of Japan   64 ( 1 )   146 - 146   2009.3

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    Language：Japanese   Publisher：The Physical Society of Japan (JPS)  

    CiNii Books

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  • 23pRF-6 Multi-Component Quantum Monte Carlo Study on the Positron Adsorption into Polyatomic Molecules

    KITA Yukiumi, MAEZONO Ryo, TACHIKAWA Masanori

    Meeting abstracts of the Physical Society of Japan   62 ( 2 )   186 - 186   2007.8

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    Language：Japanese   Publisher：The Physical Society of Japan (JPS)  

    CiNii Books

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  • 19pWB-9 Ab initio Quantum Monte Carlo Study on the Positron Adsorption into Polyatomic Molecules

    Kita Yukiumi, Maezono Ryo, Tachikawa Masanori

    Meeting abstracts of the Physical Society of Japan   62 ( 1 )   268 - 268   2007.2

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    Language：Japanese   Publisher：The Physical Society of Japan (JPS)  

    CiNii Books

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  • 28aXC-2 Ab-initio Quantum Monte Carlo methods for electronic structure calculations

    Maezono Ryo

    Meeting abstracts of the Physical Society of Japan   61 ( 1 )   682 - 682   2006.3

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    Language：Japanese   Publisher：The Physical Society of Japan (JPS)  

    CiNii Books

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  • 28aXC-2 Ab-initio Quantum Monte Carlo methods for electronic structure calculations

    Maezono Ryo

    Meeting abstracts of the Physical Society of Japan   61 ( 1 )   276 - 276   2006.3

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    Language：Japanese   Publisher：The Physical Society of Japan (JPS)  

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  • 30pTH-9 多成分量子モンテカルロ法による陽電子化合物の理論的解析(30pTH 光応答・光散乱・分子構造,領域12(ソフトマター物理,化学物理,生物物理))

    北 幸海, 前園 涼, 立川 仁典

    日本物理学会講演概要集   61 ( 1 )   394 - 394   2006.3

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    Language：Japanese   Publisher：一般社団法人日本物理学会  

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  • 量子モンテカルロ法による第三周期原子系列のフント経験則の解釈

    小山田隆行, 本郷研太, 前園涼, 川添良幸, 安原洋

    日本金属学会講演概要   137th   462   2005.9

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    Language：Japanese  

    J-GLOBAL

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  • 22aXL-5 The origin of Hubbard's U

    Sasaki T., Maezono R., Yasuhara H.

    Meeting abstracts of the Physical Society of Japan   60 ( 2 )   198 - 198   2005.8

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  • ナノ・クラスタ科学を対象とした第一原理量子モンテカルロ計算

    前園涼, 本郷研太, 小山田隆行, 水関博志, 高橋まさえ, KUMAR Vijay, 川添良幸, 安原洋

    ナノ学会大会講演予稿集   3rd   57   2005.5

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  • 拡散モンテカルロ法によるCr@Si12クラスターの電子相関

    本郷研太, 前園涼, KUMAR Vijay, 川添良幸, 安原洋

    ナノ学会大会講演予稿集   3rd   224   2005.5

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  • 量子モテンカルロ法による第二周期原子系列のフント則に関する解釈

    小山田隆行, 本郷研太, 前園涼, 川添良幸, 安原洋

    ナノ学会大会講演予稿集   3rd   191   2005.5

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  • 水素分子の化学結合に関する研究

    本郷研太, 前園涼, 川添良幸, 安原洋

    ナノ学会大会講演予稿集   3rd   64   2005.5

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  • 量子モンテカルロ法による原子系列のフント則に関する解釈

    小山田隆行, 本郷研太, 前園涼, 川添良幸, 安原洋

    日本金属学会講演概要   136th   438   2005.3

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    J-GLOBAL

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  • 拡散量子モンテカルロ法によるシリコンクラスターの電子相関

    川添良幸, 本郷研太, 安原洋, 前園涼, KUMAR Vijay

    日本金属学会講演概要   136th   439   2005.3

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  • 27aYK-7 Theoretical Study on Silicon-Based Nanosize Molecular Magnet

    Takahashi Masae, Maezono Ryo, Kawazoe Yoshiyuki

    Meeting abstracts of the Physical Society of Japan   60 ( 1 )   813 - 813   2005.3

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  • 量子モンテカルロ法によるCr@Si12クラスターの研究

    本郷研太, 前園涼, KUMAR V, 川添良幸, 安原洋

    ナノ学会大会講演予稿集   2nd   64   2004.5

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  • 28pWM-7 Quantum Monte Carlo study of Hydrogen Molecule

    Hongo Kenta, Maezono Ryo, Kawazoe Yoshiyuku, Yasuhara Hiroshi

    Meeting abstracts of the Physical Society of Japan   59 ( 1 )   301 - 301   2004.3

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▼display all

Presentations

  • Materials Structure Search Using Data Scientific Techniques Invited International conference

    Ryo Maezono

    The 8th International Workshop on Nanotechnology and Application (IWNA 2023)  2023.11 

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    Event date： 2023.11

    Language：English   Presentation type：Oral presentation (invited, special)  

    Venue：Insitute for Nanotechnology (INT) Vietnam National University - Ho Chi Minh City (VNU-HCM)   Country：Viet Nam  

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  • Kohn-Sham equations Invited International conference

    Ryo Maezono

    7th African School on Electronic Structure Methods and Applications(ASESMA-2023)  2023.6 

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    Event date： 2023.6

    Language：English   Presentation type：Oral presentation (invited, special)  

    Venue：EAIFR in Kigali, Rwanda   Country：Rwanda  

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  • Computational Materials Science Invited International conference

    Ryo Maezono

    Seminar for International collaborations  2023.6 

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    Event date： 2023.6

    Language：English   Presentation type：Oral presentation (invited, special)  

    Venue：Chittagong University of Engineering and Technology (CUET), Bangladesh  

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  • Ab initio researched coupled with Data Science Invited International conference

    Ryo Maezono

    Department seminar for Electric-Electronic-Engineering  2023.5 

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    Event date： 2023.5

    Language：English   Presentation type：Oral presentation (invited, special)  

    Venue：International Islamic University Chittagong, Bangladesh   Country：Bangladesh  

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  • Structure search for the H2-PRE phase of solid hydrogen Invited International conference

    Ryo Maezono

    Department seminar in Physics  2023.5 

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    Event date： 2023.5

    Language：English   Presentation type：Oral presentation (invited, special)  

    Venue：Hong Kong City University, Hong Kong   Country：Hong Kong  

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  • Characteristic space of XRD patterns in machine-learning Invited International conference

    Ryo Maezono

    Department seminar  2023.3 

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    Event date： 2023.3

    Language：English   Presentation type：Oral presentation (invited, special)  

    Venue：Universiti Kebangsaan Malaysia, Malaysia(UKM)   Country：Malaysia  

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  • Application of Auto-encoder Invited International conference

    Ryo Maezono

    Department seminar  2023.3 

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    Event date： 2023.3

    Language：English   Presentation type：Oral presentation (invited, special)  

    Venue：Vietnam National University - Ho Chi Minh City, Vietnam   Country：Viet Nam  

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  • オートエンコーダ技術によるXRDピークのレレバンシ同定

    Ryo Maezono, Keishu Utimula, Kenta Hongo

    The 70th JSAP Spring Meeting 2023  2023.3  The Japan Society of Applied Physics

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    Event date： 2023.3

    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：Yotsuya Campus, Sophia University   Country：Japan  

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  • Efficient generation of doped crystal structure model by combinatorial mathematics International coauthorship International conference

    Ryo Maezono, Genki I Prayogo, Andrea Tirelli, Keishu Uchimura, Kenta Hongo, Kousuke Nakano

    APS March Meeting 2023  2023.3  American Physical Society

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    Event date： 2023.3

    Language：English   Presentation type：Oral presentation (general)  

    Venue：Las Vegas, Nevada   Country：United States  

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  • Data scientific recognition of X-ray diffraction patterns International conference

    Ryo Maezono

    International Conference on Polymers and Environments  2022.9 

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    Event date： 2022.9

    Language：English   Presentation type：Oral presentation (general)  

    Venue：Auditorium, K building, VISTEC (Vidyasirimedhi Institute of Science and Technology)/a Hybrid Conference   Country：Thailand  

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  • Materials search using generic algorithm for ternary superconducting hydrides

    Song Peng, Ryo Maezono

    The Ceramic Society of Japan The 35th Fall Meeting  2022.9  The Ceramic Society of Japan

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    Event date： 2022.9

    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：Tokushima University, Josanjima Area/a Hybrid conference   Country：Japan  

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  • Structure search using PSO and DMC methods for solid hydrogen

    Ryo Maezono(speaker, Tom Ichibha, Fernando A. Reboredo

    JPS 2022 Autumn Meeting  2022.9  The Physical Society of Japan

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    Event date： 2022.9

    Language：Japanese   Presentation type：Oral presentation (general)  

    Venue：Tokyo Institute of Technology   Country：Japan  

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  • GPGPU・並列計算の基礎とGPU処理性能向上のポイント Invited

    前園 涼

    オンラインセミナー/日本テクノセンター  2022.4  日本テクノセンター

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    Event date： 2022.4

    Language：Japanese   Presentation type：Public lecture, seminar, tutorial, course, or other speech  

    Venue：日本   Country：Japan  

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  • 組合せ論アルゴリズムによる固溶体構造モデル生成ツール｢SHRY｣ Invited

    前園 涼

    2022年年会 公益社団法人日本セラミックス協会  2022.3 

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    Event date： 2022.3

    Language：Japanese   Presentation type：Oral presentation (invited, special)  

    Venue：オンライン開催   Country：Japan  

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  • Recognizing Relevant Peaks in Spectroscopy; an Application of Auto-Encoder Invited International conference

    Ryo Maezono

    2022 International Intercollegiate Workshop on Advanced Chemical and Materials Engineering  2022.2 

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    Event date： 2022.2

    Language：English   Presentation type：Oral presentation (invited, special)  

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  • Machine learning technique applied to X-ray diffraction patterns Invited

    Ryo Maezono

    Pacificem 2021  2021.12 

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    Event date： 2021.12

    Language：English   Presentation type：Oral presentation (invited, special)  

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  • マテリアルズ・インフォマティクスの基礎とニューラルネットワーク・量子アニーリングの活用技術

    前園 涼

    オンラインセミナー/日本テクノセンター  2021.11  日本テクノセンター

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    Event date： 2021.11

    Language：English   Presentation type：Public lecture, seminar, tutorial, course, or other speech  

    Venue：オンライン開催   Country：Japan  

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  • Kohn-Sham equation Invited International conference

    Ryo Maezono

    6th African School on Elenctronic Structure Methods and Applications (ASESMA-2021)  2021.6  International Centre for Theoretical Physics

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    Event date： 2021.5 - 2021.6

    Language：English   Presentation type：Oral presentation (invited, special)  

    Venue：Virtual   Country：Italy  

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  • DMC theoretical overview Invited International coauthorship International conference

    Ryo Maezono

    The 24th International Annual Symposium on Computational Science and Engineering  2021.4  Educational Administration division, Kasetsart University Kamphaengsaen Campus

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    Event date： 2021.4

    Language：English   Presentation type：Oral presentation (invited, special)  

    Venue：Online Conference  

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  • 適用例から学ぶマテリアルズ・インフォマティクス研究のおさえどころ

    Ryo Maezono

    April Regular Seminer  2021.4  JOHOKIKO CO.,LTD.

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    Event date： 2021.4

    Language：Japanese   Presentation type：Public lecture, seminar, tutorial, course, or other speech  

    Country：Japan  

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  • 第一原理計算を用いて物性量を推定する仕組み Invited

    前園 涼

    2021年年会 公益社団法人日本セラミックス協会  2021.3  公益社団法人日本セラミックス協会

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    Event date： 2021.3

    Language：Japanese   Presentation type：Oral presentation (invited, special)  

    Venue：オンライン開催/日本   Country：Japan  

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  • マテリアルズ・インフォマティクスの事例 Invited

    前園 涼

    科研費新学術領域「複合アニオン化合物の創製と新機能」Webセミナー  2021.2 

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    Event date： 2021.2

    Language：Japanese   Presentation type：Oral presentation (invited, special)  

    Country：Japan  

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  • 動かして理解する 第一原理電子状態計算 Invited

    Ryo Maezono

    第３４期CAMMフォーラム 本例会  2021.1  一般社団法人 企業研究会

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    Event date： 2021.1

    Language：Japanese   Presentation type：Oral presentation (invited, special)  

    Venue：video conferencing   Country：Japan  

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  • Machine learning technique applied to X-ray diffraction patterns Invited International conference

    Ryo Maezono

    PACIFICHEM 2020  2020.12 

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    Event date： 2020.12

    Language：English   Presentation type：Oral presentation (invited, special)  

    Venue：Honolulu, Hawaii, USA   Country：United States  

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  • 材料系シミュレーションにおける自作クラスタの活用 Invited

    Ryo Maezono

    2020.12 

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    Event date： 2020.12

    Language：Japanese   Presentation type：Oral presentation (keynote)  

    Venue：It will be hosted virtually.   Country：Japan  

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  • Materials Informatics for high-thermal conductivity in polymers Invited International conference

    Ryo Maezono

    The 7th International Symposium for Green-Innovation Polymers (GRIP2020)  2020.11  Japan Advanced Institute of Science Technology

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    Event date： 2020.11

    Language：English   Presentation type：Oral presentation (invited, special)  

    Venue：Japan Advanced Institute of Science Technology   Country：Japan  

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  • 格子離散化法 (LRDMC) による全電子の第一原理量子モンテカルロ法 Invited

    Ryo Maezono

    物性研究所短期研究会 「量子多体計算と第一原理計算の新展開」  2020.7  東京大学 物性研究所

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    Event date： 2020.7

    Language：Japanese   Presentation type：Oral presentation (invited, special)  

    Venue：オンライン/Webex Meeting & Slack/Japan   Country：Japan  

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  • 第一原理計算を用いて物性量を推定する仕組み

    Ryo Maezono

    Annual Meeting 2020 The Ceramic Society of Japan  2020.3 

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    Event date： 2020.3

    Language：Japanese   Presentation type：Oral presentation (general)  

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  • 第一原理計算を用いて物性量を推定する仕組み Invited

    Ryo Maezono

    2020.3  公益社団法人日本セラミックス協会

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    Event date： 2020.3

    Language：Japanese   Presentation type：Oral presentation (invited, special)  

    Venue：明治大学（駿河台キャンパス）、東京/日本   Country：Japan  

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  • 第一原理量子モンテカルロ法の最近の進展 I：TurboRVBにおける全電子DFT計算

    Ryo Maezono

    The physical Society of Japan 2020 Annual (75th) meeting  2020.3 

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    Event date： 2020.3

    Language：Japanese   Presentation type：Oral presentation (general)  

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  • 量子アニーリングを用いた固体中イオン拡散の取扱い

    Ryo Maezono

    The 67th JSAP Spring Meeting 2020  2020.3 

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    Event date： 2020.3

    Language：Japanese  

    Country：Japan  

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  • Computational Approach to Material Design and Materials Informatics Invited International conference

    Ryo Maezono

    African Materials Research Society meeting (AMRS2019)  2019.12 

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    Event date： 2019.12

    Language：English   Presentation type：Oral presentation (keynote)  

    Venue：Arusha, Tanzania   Country：Tanzania, United Republic of  

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  • Machine Learning Clustering Technique Applied to X-Ray Diffraction Patterns to Distinguish Alloy Substitutions Invited International conference

    Ryo Maezono

    Europian Advanced Materials Congress(27th AMC) IAAM  2019.8 

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    Event date： 2019.8

    Language：English   Presentation type：Oral presentation (invited, special)  

    Venue：Stockholm, Sweden   Country：Sweden  

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  • Machine Learning Clustering Technique Applied to X-Ray Diffraction Patterns to Distinguish Alloy Substitutions Invited International conference

    Ryo Maezono

    The 23rd International Annual Symposium on Computational Science and Engineering: Expanding Your Mind  2019.6 

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    Event date： 2019.6

    Language：English   Presentation type：Oral presentation (invited, special)  

    Venue：Chiang Mai University, Chiang Mai Province, Thailand   Country：Thailand  

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  • Machine learning clustering technique applied to X-ray diffraction patterns to distinguish alloy substitutions Invited International conference

    MAEZONO Ryo

    WOS AOARD/seminar on Computational Materials Science  2019.2 

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    Event date： 2019.2

    Language：English   Presentation type：Oral presentation (invited, special)  

    Venue：Wright-Patterson AirForce Base, Dayton, Ohio, USA   Country：United States  

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  • Difficulty to capture non-additive enhancement of stacking energy by conventional ab initio methods Invited International conference

    Ryo Maezono

    CECAM Workshops "Improving the accuracy of ab-initio predictions for materials"  2018.9 

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    Event date： 2018.9

    Language：English   Presentation type：Oral presentation (invited, special)  

    Venue：Jussieu Campus, Central Paris, France   Country：France  

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  • 実験研究者を対象とした第一原理計算の技術移転に対する取組み Invited

    前園 涼

    金属材料研究所講演会「中性子科学研究におけるJ-PARCとJRR-3の相補利用」  2017.11 

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    Event date： 2017.11

    Language：Japanese   Presentation type：Public lecture, seminar, tutorial, course, or other speech  

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  • Anomalous non-additive dispersion interactions between metallic nano-wires investigated by diffusion Monte Carlo methods Invited International conference

    MAEZONO Ryo

    19th International Conference on Superlattices, Nanostructures and Nanodevices (ICSNN 2016)  2016.7 

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  • 第一原理計算の産業応用に関する現状 Invited

    前園 涼

    (公財)計算科学振興財団主催・スパコン産学連携利用・人材育成セミナー  2016.11 

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  • Materials Informatics based on Bayesian Inference Invited International conference

    MAEZONO Ryo

    Third Asian Conference on Defense Technology (ACDT2017)  2017.1 

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  • 物質材料シミュレーションの垂直展開に向けて Invited

    前園 涼

    第30期CAMMフォーラム本例会(社団法人 企業研究会)  2017.4 

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    Language：Japanese   Presentation type：Oral presentation (invited, special)  

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  • Phonon-induced superlattice structures in titanium-oxypnictides superconductors Invited International conference

    MAEZONO Ryo

    The 9th Conference of the Asian Consortium on Computational Materials Science (ACCM-9)  2017.8 

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  • Phonon-induced superlattice structures in titanium-oxypnictides superconductors Invited International conference

    MAEZONO Ryo

    10th International Conference on Magnetic and Superconducting Materials (MSM17)  2017.9 

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  • Computational Approach to Material Design Invited International conference

    MAEZONO Ryo

    BICON-2017  2017.10 

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    Language：English   Presentation type：Oral presentation (keynote)  

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  • Electron Correlation on DNA Stacking: A Quantum Monte Carlo Study International conference

    MAEZONO Ryo

    Psi-k 2015 Conference  2015.9 

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    Language：English   Presentation type：Oral presentation (general)  

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  • Nano Materials Science and Super Computing Invited International conference

    MAEZONO Ryo

    Second Asian Conference on Defense Technology (ACDT2016)  2016.1 

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  • 濡れ性データベースに向けた取組み Invited

    前園 涼

    第一回JAIST-ISMシンポジウム「シミュレーション科学とデータ科学の協働」  2016.1 

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    Language：Japanese   Presentation type：Oral presentation (invited, special)  

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  • スパコンを活用したナノテク・シミュレーション産学連携

    前園 涼

    JAM石川県労使会議総会  2016.2 

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    Language：Japanese   Presentation type：Oral presentation (invited, special)  

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  • 電子状態計算の産業応用 Invited

    前園 涼

    スーパーコンピューティング技術産業応用協議会-CMSI-ポスト京重点課題５・６・７合同/産学官連携シンポジウム2016  2016.2 

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    Language：Japanese   Presentation type：Oral presentation (invited, special)  

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  • Evaluation of Hamaker coefficients using Diffusion Monte Carlo method Invited International conference

    MAEZONO Ryo

    The 1st International Symposium of Energy & Environment in JAIST (I SEE JAIST 2016)  2016.2 

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  • ナノ・シミュレーションによる産業応用展開 Invited

    前園 涼

    産業技術総合研究所中部センター主催・名古屋駅前イノベーションハブ  2016.3 

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    Language：Japanese   Presentation type：Public lecture, seminar, tutorial, course, or other speech  

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  • Evaluation of Hamaker coefficients using Diffusion Monte Carlo method Invited International conference

    MAEZONO Ryo

    5th Annual World Congress of Advanced Materials-2016 (WCAM-2016)  2016.6 

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  • Electronic structure calculation using Diffusion Monte Carlo methods International conference

    MAEZONO Ryo

    EMN Meeting on Quantum Technology  2015.4 

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  • 量子化学計算及び第一原理計算基礎理論講座 Invited

    前園 涼

    旭硝子株式会社中央研究所主催講習会  2015.7 

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    Language：Japanese   Presentation type：Public lecture, seminar, tutorial, course, or other speech  

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  • 量子モンテカルロ法とその計算機マテリアルデザイン応用 Invited

    前園 涼

    大阪大学・未来研究イニシアティブ・グループ｢計算機ナノマテリアルデザイン新元素戦略｣ワークショップ  2015.3 

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  • ここまで来た電子レベル材料科学シミュレーション Invited

    前園 涼

    先端技術講演会、（株）デンソー  2014.7 

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  • Electronic Structure Calculations using Quantum Monte Carlo methodElectronic Structure Calculations using Quantum Monte Carlo method

    前園 涼

    公益財団法人交流協会平成26年度採択若手研究者交流事業 中央研究院  2014.9 

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  • 電子正孔系に対する密度行列・対分布関数を用いた相図同定 Invited

    前園 涼

    第８回物性科学領域横断研究会  2014.11 

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  • Electronic Structure Calculations using Quantum Monte Carlo method Invited International conference

    MAEZONO Ryo

    3rd African School on 'Electronic Structure Methods and Applications' (ASESMA-2014)  2015.1 

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  • Computational Materials Science and Super Computers Invited International conference

    MAEZONO Ryo

    Meeting at Department of Metallurgical and Materials Eng.  2015.2 

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  • ナノテク・シミュレーションによる生産向上指針の設計、および、段階的な人材技術移転 Invited

    前園 涼

    産学連携・産産連携のマッチングイベント「北陸メッセに向けて～新しい産学の集い～」  2015.2 

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  • Ab initio electronic structure calculation using Super Computers International conference

    MAEZONO Ryo

    Meeting under the aegis of the Royal Society of Chemistry  2015.3 

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  • 第一原理電子状態計算による物質材料シミュレーション

    前園 涼

    旭硝子株式会社中央研究所  2015.3 

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  • ナノ産業応用科学における計算物質科学 Invited

    前園 涼

    化学経営研究会、日本化学経営シンクタンク  2014.6 

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  • Quantum Monte Carlo study of finite size effects in para-diiodobenzene molecular crystals International conference

    MAEZONO Ryo

    XVIIIth International Workshop on Quantum System in Chemistry, Physics and Biology  2013.12 

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  • ダイアモンド半導体のオーム性接合電極形成に関する計算科学的研究

    前園 涼

    徳山科学技術振興財団H25年度研究成果報告会  2013.12 

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  • Non-additivity in metallic tri-wire binding" International conference

    MAEZONO Ryo

    International Symposium on Computics: Quantum Simulation and Design (ISC-QSD)  2012.10 

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  • Non-additivity in metallic tri-wire binding"

    MAEZONO Ryo

    Taiwan-Japan QMC 2012  2012.11 

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  • 量子力学による第一原理計算諸手法（マテリアル/ドラッグ・デザインにおける理論計算のためのスペック理解の基礎） Invited

    前園 涼

    情報機構9月開催セミナー  2013.1 

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  • Multi-component Monte Carlo method applied to Electron-hole systems Invited

    MAEZONO Ryo

    2013.2 

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  • Non-additivity in metallic tri-wire binding" Invited International conference

    MAEZONO Ryo

    International Symposium of Computational Science 2013  2013.2 

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  • Studies of electron-Hole systems using DMC Invited International conference

    MAEZONO Ryo

    uantum Monte Carlo in the Apuan Alps VIII  2013.7 

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  • Towards First-Principles Description of van der Waals Interactions in Complex Materials International conference

    MAEZONO Ryo

    CECAM-HQ-EPFL,  2013.10 

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  • 量子モンテカルロ法電子状態計算における超並列計算 Invited

    前園 涼

    HPCワークショップ金沢2013  2013.10 

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  • Electronic Structure Calculations using Quantum Monte Carlo method International conference

    MAEZONO Ryo

    2nd African School on 'Electronic Structure Methods and Applications' (ASESMA 2012)  2012.6 

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  • GPGPU acceleration of CASINO blip routine International conference

    MAEZONO Ryo

    Quantum Monte Carlo in the Apuan Alps VII  2012.8 

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  • 量子モンテカルロ法電子状態計算による計算科学

    前園 涼

    第4回金沢大-JAIST 計算物質科学研究会  2012.9 

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  • GPUを用いたFMO-QMC計算の高速化

    前園 涼

    「物性とアーキテクチャ勉強会」  2011.5 

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  • 量子モンテカルロ法による電子状態計算"

    前園 涼

    文部科学省「革新的ハイパフォーマンス・コンピューティング・インフラ（HPCI）の構築」 HPCI戦略分野２「新物質・エネルギー創成」計算物質科学イニシアティブ(CMSI) 計算分子科学研究拠点(TCCI)第２回研究会  2011.8 

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  • 量子モンテカルロ法による電子状態計算

    MAEZONO Ryo

    2011.9 

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  • Electron-Hole Bilayer system; Quantum Monte Carlo study

    MAEZONO Ryo

    2012.1 

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  • Electronic Structure Calculations using Quantum Monte Carlo method International conference

    MAEZONO Ryo

    Japan-Kenya workshop on QMC Electronic Structure calculations 2012  2012.3 

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  • 量子モンテカルロ法電子状態計算コード「CASINO」

    前園 涼

    第1回 CMSI 「京」利用情報交換会  2012.5 

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  • 量子モンテカルロ法を用いた電子状態計算

    前園 涼

    HPCI 戦略プログラム 分野２×分野５ 異分野交流研究会  2012.5 

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  • Binding of chromium dimer studied by QMC International conference

    MAEZONO Ryo

    PACIFICHEM 2010  2010.12 

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  • Electronic structure calculation using Quantum Monte Carlo technique International conference

    MAEZONO Ryo

    JAIST-CNSI Workshop 2011  2011.1 

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  • Binding of chromium dimer studied by QMC

    MAEZONO Ryo

    2nd Kanazawa U.-JAIST joint meeting on computational science  2011.2 

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  • Electronic Structure Calculations using Quantum Monte Carlo method International conference

    MAEZONO Ryo

    Japan-Kenya workshop on QMC Electronic Structure calculations 2011  2011.3 

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  • 多成分量子モンテカルロ法を用いた電子正孔系の研究

    前園 涼

    東北大学電気通信研究所共同プロジェクト「次世代第一原理計算手法の開発・応用」  2010.11 

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  • Basic concepts in ab-initio phonon evaluations Invited International conference

    MAEZONO Ryo

    4th African School on 'Electronic Structure Methods and Applications' (ASESMA-2016)  2016.6 

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  • New efficient algorithm to generate doped crystal structure model used for ab initio simulations using modern combinatorial mathematics Invited International conference

    Ryo Maezono

    International Center for Computational Method and Software  2022.7 

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    Venue：College of Physics, Jilin University (China)/a hybrid meeting/Online   Country：China  

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  • Machine learning clustering technique applied to X-ray diffraction patterns to distinguish alloy substitutions Invited International conference

    MAEZONO Ryo

    XXXI IUPAP Conference on Computational Physics (CCP2019)  2019.7 

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    Venue：Chinese University of Hong Kong  

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  • Machine learning clustering technique applied to X-ray diffraction patterns to distinguish alloy substitutions Invited International conference

    MAEZONO Ryo

    European Advanced Materials Congress, International Association of Advanced Materials (IAAM)  2019.8 

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    Venue：Stockholm, Sweden  

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  • Ab initio Quantum Monte Carlo method; Role in Materials Genome Invited International conference

    Ryo Maezono

    Asian Consortium on Computational Materials Science, nternational Conference on Materials Genome (ACCMS-ICMG)  2020.2 

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    Venue：SRM University, Andhra Pradesh, India   Country：India  

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  • Machine learning clustering technique applied to X-ray diffraction patterns to distinguish alloy substitutions Invited International conference

    MAEZONO Ryo

    23rd International Annual Symposium on Computational Science and Engineering (ANSCSE23)  2019.6 

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    Venue：Chiang Mai University, Chiang Mai, Thailand.  

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  • 第一原理計算の「おさえどころ」と「はじめかた」 Invited

    前園 涼

    科研費新学術領域「複合アニオン化合物の創製と新機能」第3回若手スクール  2018.1 

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  • 第一原理計算の産業応用に関する現状 Invited

    前園 涼

    (公財)計算科学振興財団主催・第2回産業用クラウドスパコン利用推進協力会  2018.3 

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  • Computational Approach to Material Design Invited International conference

    MAEZONO Ryo

    3rd RSU National and International Research Conference on Science and Technology, Social Science, and Humanities 2018 (RSUSSH 2018)  2018.5 

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    Venue：Rangsit Univ., Bankok, Thailand  

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  • Recent progresses of Materials Informatics Invited

    MAEZONO Ryo

    Faculty of Science (Physics and Chemistry), Mahidol Univ.,  2018.5 

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    Venue：Mahidol Univ., Bankok, Thailand  

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  • High Performance Computing and Materials Simulations Invited

    MAEZONO Ryo

    NECTEC (National Institute of Electronics and Comunication Technology)  2018.5 

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    Venue：Bankok, Thailand.  

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  • Computational phonon analysis applied to ThCr2Si2-type compounds Invited International conference

    MAEZONO Ryo

    12th International Conference on Ceramic Materials and Components for Energy and Environmental Applications (CMCEE  2018.7 

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    Venue：Singapore  

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  • Machine Learning Clustering Technique Applied to X-Ray Diffraction Patterns to Distinguish Alloy Substitutions International conference

    MAEZONO Ryo

    2018 MRS Fall Meeting and Exhibit  2018.11 

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  • 第一原理計算の産業応用と材料情報学展開 Invited

    前園 涼

    (公財)石川県産業創出支援機構・石川県次世代産業育成講座・新技術セミナー  2018.1 

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  • 量子モンテカルロ法による電子状態計算" Invited

    前園 涼

    第7回量子化学スクール～基礎理論と複雑分子系の理論～ ポスト「京」重点課題5：量子化学/計算物質科学人材育成コンソーシアム  2017.11 

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▼display all

Research Projects

  • Development and synthesis demonstration of quantum materials exploration methods based on phase formation prediction

    Grant number：24K07571  2024.4 - 2027.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research  Grant-in-Aid for Scientific Research (C)

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    Grant amount：\4680000 （ Direct Cost: \3600000 、 Indirect Cost：\1080000 ）

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  • Exploration of Low-Dimensional Bulk Single Crystals

    Grant number：24K01172  2024.4 - 2027.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research  Grant-in-Aid for Scientific Research (B)

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    Grant amount：\18590000 （ Direct Cost: \14300000 、 Indirect Cost：\4290000 ）

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  • Computational Science of Designing and Elucidating the Functions of Supra-ceramics

    Grant number：22H05146  2022.6 - 2027.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research Grant-in-Aid for Transformative Research Areas (A)  Grant-in-Aid for Transformative Research Areas (A)

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    Grant amount：\110760000 （ Direct Cost: \85200000 、 Indirect Cost：\25560000 ）

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  • Ab initio DMC-phonon calculations applied to layered materials

    Grant number：21K03400  2021.4 - 2024.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research  Grant-in-Aid for Scientific Research (C)

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    Grant amount：\4290000 （ Direct Cost: \3300000 、 Indirect Cost：\990000 ）

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  • EVELOPING/VERIFYING AUTONOMY REQUIRED FOR IOT-ASSISTED INCLUSION FOR INTELLECTUALLY CHALLENGED USERS

    2019.4 - 2022.4

    Research Interests of the Air Force Office of Scientific Research, Asian Office of Aerospace Reseorch and Development 

    MAEZONO Ryo

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    Authorship：Principal investigator  Grant type：Competitive

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  • Computational phonon analysis for mixed anion compounds

    2019.4 - 2021.3

    Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area) 

    MAEZONO Ryo

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    Authorship：Principal investigator  Grant type：Competitive

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  • Artificial intelligence capable to distinguish materials phases from spectrum pictures

    2018.4 - 2019.3

    I-O Data Foundation, Research Grant 2018FY 

    MAEZONO Ryo

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    Authorship：Principal investigator  Grant type：Competitive

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  • Computational studies on Phonon Engineering

    2017.7 - 2020.7

    Research Interests of the Air Force Office of Scientific Research, Asian Office of Aerospace Reseorch and Development 

    MAEZONO Ryo

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    Authorship：Principal investigator  Grant type：Competitive

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  • Co-education on electronic structure evaluations with synthesis groups working on Mixed Anion compounds

    Grant number：17H05478  2017.4 - 2019.3

    Japan Society for the Promotion of Science  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)

    MAEZONO Ryo

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    Authorship：Principal investigator  Grant type：Competitive

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  • Materials Informatics applied to spectroscopies and microscopic materials structures

    2017.4 - 2019.3

    Collaboration grant by Toyota Motor Corporation 2017 

    MAEZONO Ryo

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    Authorship：Principal investigator  Grant type：Competitive

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  • QMC Electronic Structure Calculation

    2017.4 - 2017.12

    JST Japan-Asia Youth Exchange Program in Science 2016 

    MAEZONO Ryo

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    Authorship：Principal investigator  Grant type：Competitive

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  • Theoretical investigation for the possibility of poly-exciton phase in 3-dim electron-hole gas

    Grant number：16KK0097  2017 - 2019

    Japan Society for the Promotion of Science  Fund for the Promotion of Joint International Research (Fostering Joint International Research)  Fund for the Promotion of Joint International Research (Fostering Joint International Research)

    MAEZONO Ryo

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    Authorship：Principal investigator  Grant type：Competitive

    To elucidate numerically and theoretically the exciton properties as the foundation of nano-photonics functionality, we studied layered materials including transition metal compounds by using quantum Monte Carlo electronic structure calculations. Global phase diagram of exciton phases has been investigated so that we can understand how the diversity of exciton phases (gas-/molecular-/crystal-phase) arises depending on the environments such as density/effective mass/dimensionality/particle statistics. As a direct result of the project, two co-authored papers are published achieving Top5% and Top10% citations, respectively. As a result of active efforts to setup the visits by the students from Japan during the project period, further accerelation of the international collaborations related to quantum Monte Carlo electronic structure calculations has been achieved, which is the central methodology used in the present research project.

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  • QMC Electronic Structure Colculotion

    2016.4 - 2016.12

    JST Japan-Asia Youth Exchange Program in Science 2016 

    MAEZONO Ryo

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    Authorship：Principal investigator  Grant type：Competitive

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  • Computational approaches to microscopic control of wettability in liquid processes for fabricating semiconductors

    Grant number：15K21023  2015.4 - 2017.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research  Grant-in-Aid for Young Scientists (B)

    Hongo Kenta, MAEZONO RYO

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    Grant amount：\4160000 （ Direct Cost: \3200000 、 Indirect Cost：\960000 ）

    We have proposed a new ab initio scheme to evaluate the Hamaker constant that is industrially useful for wettability control. Combined with our highly accurate ab initio method, the scheme applied to benzene as benchmark provided an accurate value of the constant comparable with experiments, which validates our scheme. We also applied the scheme to cyclohexasilane that is used as precursor ink to fabricate amorphous silicon thin films, getting a physically reasonable value of Hamaker constant. Thus, our developed methodology can be expected to make it possible to carry out various molecular dynamics simulations for wettability analysis of ink droplets. Such simulations would be necessary toward practical application of the next-generation liquid process (printed electronics) that is a more saving and lower environmental impact technique for fabricating various type of semiconductors, without using an expensive vacuum equipment in the conventional processes.

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  • QMC Electronic Structure Calculation

    2015.4 - 2015.12

    JST Japan-Asia Youth Exchange Program in Science 2015 

    MAEZONO Ryo

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    Authorship：Principal investigator  Grant type：Competitive

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  • The possibility of poly-exciton in electron hole systems

    Grant number：16KK0097  2014.4 - 2017.3

    Japan Society for the Promotion of Science  Grant-in-Aid for Scientific Research (B)  Fund for the Promotion of Joint International Research (Fostering Joint International Research)

    MAEZONO Ryo

    　 More details

    Authorship：Principal investigator  Grant type：Competitive

    To elucidate numerically and theoretically the exciton properties as the foundation of nano-photonics functionality, we studied layered materials including transition metal compounds by using quantum Monte Carlo electronic structure calculations. Global phase diagram of exciton phases has been investigated so that we can understand how the diversity of exciton phases (gas-/molecular-/crystal-phase) arises depending on the environments such as density/effective mass/dimensionality/particle statistics. As a direct result of the project, two co-authored papers are published achieving Top5% and Top10% citations, respectively. As a result of active efforts to setup the visits by the students from Japan during the project period, further accerelation of the international collaborations related to quantum Monte Carlo electronic structure calculations has been achieved, which is the central methodology used in the present research project.

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  • The possibility of poly-exciton in electron hole systems

    Grant number：26287063  2014.4 - 2017.3

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research  Grant-in-Aid for Scientific Research (B)

    Maezono Ryo

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    Grant amount：\8190000 （ Direct Cost: \6300000 、 Indirect Cost：\1890000 ）

    Phase diagrams of electron-hole systems are investigated by using diffusion Monte Carlo method. The system is modelled by the effective inter-particle interactions with tunable parameters for the Coulombic screenings and the mass ratio between electrons and holes. A phase diagram is evaluated as a function of the screening strength (representing electronic correlation effect) and the mass ratio (quantum dynamics of nuclei). It may describe how much stable when an exciton is bound by a donor impurity in semiconductors. As well as the work on electron-hole models, we worked on real materials, such as layered pnictides, to estimate realistic parameters for the ratio and screening effects. On the investigations, we found the lattice instability through its phonon properties and made an successful explanation of the experimental facts under intensive debates about the origin of the instability.

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  • Density matrix/pair distribution function method for exploring novel phases and transitions in electron-hole gas

    2014.4 - 2016.3

    Asahi glass foundation. Research encouragement gronts 2014 

    MAEZONO Ryo

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    Authorship：Principal investigator  Grant type：Competitive

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  • New updating scheme for Quantum Monte Carlo method suitable for the acceleration using hybrid parallelization

    Grant number：25600156  2013.4 - 2015.3

    Japan Society for the Promotion of Science  Grant-in-Aid for Challenging Exploratory Research  Grant-in-Aid for Challenging Exploratory Research

    MAEZONO Ryo

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    Authorship：Principal investigator  Grant type：Competitive

    We considered a new updating scheme for particle positions appearing in Monte Carlo methods, which is suitable for the GPGPU acceleration. In the particle-by-particle Metropolis updating scheme, we can evaluate whether a proposed update of a particle position was accepted or rejected base on the configuration of other particles at the previous step, though most of the conventional implementation uses those at the present step. By taking the previous step configuration, we can create the considerable number of degrees for further internal parallel processing. We implemented the internal parallel processing using GPGPU further on the conventional MPI implementation, and achieved the reasonable acceleration.

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  • Development of whole Natural Science Education program based on Simulation Sciences as a junction among Chemistry, Physics, Mathematics, Statistics, and Computer Science

    2013.4 - 2013.12

    JST Science Lenders' Camp 2013 

    MAEZONO Ryo

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    Authorship：Principal investigator  Grant type：Competitive

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  • Electronic structure study on the Ohmic contacts of Diamond Semiconductor

    2012.6 - 2013.5

    TOKUYAMA science foundation  Research Grant by TOKUYAMA science foundation 

    MAEZONO Ryo

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    Authorship：Principal investigator  Grant type：Competitive

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  • Multi-component Monte Carlo method applied to Electrons

    2012.4 - 2013.3

    Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area) 

    MAEZONO Ryo

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    Authorship：Principal investigator  Grant type：Competitive

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  • Many-Body Theory for Excited States in First-Principles Systems and Materials Design for High-Tc Superconductors

    2010.4 - 2015.3

    Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area) 

    TAKADA Yasutami

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    Grant type：Competitive

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  • New sampling method for leptokurtic distributions in QMC calculation

    Grant number：22760061  2010 - 2011

    Japan Society for the Promotion of Science  Grant-in-Aid for Young Scientists (B)  Grant-in-Aid for Young Scientists (B)

    MAEZONO Ryo

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    Authorship：Principal investigator  Grant type：Competitive

    We implemented an improved sampling method for QMC electronic structure calculations with leptokurtotic behaviour is its sampling distribution. The leptokurtotic property is the origin of the numerical instabilities in variational opitimizations and evaluations of local forces. Some appropriate extended ensamble sampling is proved to give better numerical stability and faster convergence in the variational optimization.

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  • Development of highly accurate Multi-Component Molecular Theory and its application

    Grant number：20350013  2008 - 2010

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research  Grant-in-Aid for Scientific Research (B)

    TACHIKAWA Masanori, MAEZONO RYO, KITA YUKIUMI

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    Grant amount：\17550000 （ Direct Cost: \13500000 、 Indirect Cost：\4050000 ）

    We have developed highly accurate Multi-Component Molecular Theory, such as multi-component quantum Monte Carlo and ab initio path integral molecular dynamics. Multi-component quantum Monte Carlo has been applied to some positronic compounds, and obtained the lowest variational energies. Ab initio path integral molecular dynamics simulation of M+(H3O2-) (M=Li, Na, and K) has been carried out to analyze how the structure and dynamics of low-barrier hydrogen-bonded Zundel anion, H3O2-, can be affected by the counter alkali metal cation, M+. Our simulation predicts that the quantum proton transfer in Zundel anion can be strongly coupled to the motion of counter cation located nearby.

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  • Novel Magnetic Oxide Nano-Materials Investigated by Spectroscopy and ab-initio Theories

    2008 - 2010

    Japan Society for the Promotion of Science  JSPS International Joint Research Program 

    FUJIMORI Atsushi

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    Grant type：Competitive

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  • The development of accurate multi-component molecular theory for quantum simulation of hydrogen-bonding and positronic systems

    Grant number：18350014  2006 - 2007

    Japan Society for the Promotion of Science  Grant-in-Aid for Scientific Research (B)  Grant-in-Aid for Scientific Research (B)

    TACHIKAWA Masanori

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    Grant type：Competitive

    Recently, we have been developing some new first-principles approaches which treat multi component systems including both electrons and nuclei(positron)quantum-mechanically. To include the new many-body contribution such as electron-nuclei and nuclei-nuclei correlations, we have developed(1)multi-component density functional theory (MC DFT) and (2) multi-component quantum Monte Carlo (MC QMC)methods.
    1.Development of MC DFT: We have defined Kohn-Sham operators for multi-component DFT (MC DFT) ,and derived analytical equations for total energy and gradient with respect to classical nuclear coordinates. Using MC DFT method, we have analyzed the H/D isotope effect of porphine and porphycene molecules with electron correlation, and confirmed that our results are in reasonable agreement with the corresponding experimental values. In the HD-species which replaced an inner-hydrogen to a deuterium, such high-symmetric geometries are broken down and the induced electronic polarization drastically changes the dipole moment values. These results clearly indicate that the difference of quantum nature between proton and deuteron influences the electronic structure and molecular geometry. Tb improve accuracy of our MC (HF+DFT) method, we have also developed a new electron-nucleus correlation functional based on the Colle-Salvetti correlation functional.
    2.Development of MC QCM: In order to analyze the positron-molecular compounds with quantitative accuracy, we have developed the multi-component quantum Monte Carlo (MC QMC) method, and applied to the positronic compounds of[H: e+]1 and [HCN: e^+]systems. Although the variational Monte Carlo calculation gives poor results in the case of [H: e^+] system, the diffusion Monte Carlo result is in good agreement with that by Hylleraas-type wave function. Our result of -0.788949 (82) hartree is much lower than that using the full-configuration interaction method with one-centered Gaussian type basis functions. In the case of [HCN: e^+]system, to our knowledge, the most accurate energy is reported as -92.901915 hartree in 2006 by Strasburg. On the other hand, we have obtained -93.2591 (5) and -93.39830 (8) hartree by VMC and DMC method, and achieved the WORLD RECORD variational energy!

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  • Diffusion Monte Carlo method for extended systems

    Grant number：17064016  2005 - 2009

    Japan Society for the Promotion of Science  Grant-in-Aid for Scientific Research on Priority Areas  Grant-in-Aid for Scientific Research on Priority Areas

    MAEZONO Ryo

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    Authorship：Principal investigator  Grant type：Competitive

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  • Development of new methods of first-principles calculation

    Grant number：17064003  2005 - 2008

    Japan Society for the Promotion of Science  Grants-in-Aid for Scientific Research  Grant-in-Aid for Scientific Research on Priority Areas

    TSUNEYUKI Shinji, MAEZONO Ryo, KUSAKABE Koichi

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    Grant amount：\8700000 （ Direct Cost: \8700000 ）

    Three research projects in A01 group aim at developing new first-principles electronic structure calculation methods with much more precision and reliability than conventional methods based on density functional theory (DFT) and local-density approximation (LDA). To this end, in this project for research coordination, we encouraged collaboration and an exchange of information among the three research projects, which are widely spread but closely related with each other, and also promoted cooperation with research projects in A02 and A03 groups.

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  • 遷移金属イオンを含む生化学分子の電子論的精密計算

    2004 - 2008

    科学技術振興機構  ＪＳＴ戦略的創造研究推進制度（個人研究型）（個人研究推進事業：さきがけ研究２１‐ＰＲＥＳＴＯ） 

    前園 涼

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    Authorship：Principal investigator  Grant type：Competitive

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  • ペロブスカイト型マンガン酸化物におけるスピン・軌道・電荷結合系の理論的研究

    Grant number：99J09679  1999 - 2000

    日本学術振興会  科学研究費助成事業  特別研究員奨励費

    前園 涼

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    Grant amount：\1800000 （ Direct Cost: \1800000 ）

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Teaching Experience

  • Quantum/Materials informatics

    2021.6 Institution：Japan Advanced Institute of Science and Technology

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  • Statistical Signal Processing

    2020.10 Institution：Japan Advanced Institute of Science and Technology

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  • Numerical approach to many-body quantum theory

    2016.5 - 2017.5 Institution：Yokohama National University

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  • Quantum Computing

    2015.4 - 2017.10 Institution：Japan Advanced Institute of Science and Technology

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  • Modeling of Dynamics

    2014.10 Institution：Japan Advanced Institute of Science and Technology

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  • Solid state physics

    2014.4 - 2015.10 Institution：Kanazawa University

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  • Quantum Computing

    2012.4 - 2012.10 Institution：Japan Advanced Institute of Science and Technology

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  • Fourier/Laplace and Functional analysis applied to signal processing

    2011.4 - 2013 Institution：Japan Advanced Institute of Science and Technology

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  • 数値的多体電子論（拡散モンテカルロによる多体電子系の電子状態計算）

    2011 Institution：大阪大学理学部物理学科

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    Level：Undergraduate (specialized)  Country：Japan

    「特別講義A-IV」
    (集中講義/日本語開講/1単位集中)

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