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J-GLOBAL ID：201101092175971392 Update date: Apr. 02, 2025

Katouda Michio

カトウダミチオ | Katouda Michio

Affiliation and department：
Job title： General Manager
Other affiliations (1)：

Yokohama City University School of Science Graduate School of Medical Life Science Department of Medical Life Science Visiting researcher

Homepage URL (1)： http://scholar.google.co.jp/citations?user=SSIDSOQAAAAJ&hl=en

Research field (12)： Basic physical chemistry , Basic physical chemistry , Computational science , High-performance computing , Basic physical chemistry , Basic physical chemistry , Nanomaterials , Organic functional materials , Organic functional materials , Organic functional materials , Organic functional materials , Polymer materials

Research keywords (25)： Physical Chemistry , Theoretical Chemistry , Computational Chemistry , Quantum Chemistry , Chemoinfomatics , Quantum Algorithm , Quantum Computing , High performance computing , De novo molecular generation , molecular dynamics simulation , Electronic Structure Theory , Quantum machine learning , Elastic organic crystal , Covalent organic framework , Membrane water treatment , Organic photovoltaics , Organic semiconductor , Organic luminescent material , Nano carbon , photosynthesis , Parallel computing , Parallel algorithm , GPGPU , Molecular Orbital Theory , Electron Correlation Theory

Research theme for competitive and other funds (8)：

2019 - 2023 計算化学による発光性エラスティック有機結晶の動的機能解明と分子デザイン
2017 - 2019 Exploration of mechanochromic molecules by automated π-system figuration simulation
2015 - 2019 スピン-軌道相互作用を露わに考慮した線形応答結合クラスター理論の開発と応用
2017 - 2018 Development of automatic simulation system for exploration of organic semiconductors and organic luminescent molecules
2016 - 2017 Elucidation of mechanochromic luminescence mechanism of nano-sized pi-conjugated organic molecular assemblies

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Papers (38)：

Aaron Morelos-Gomez, Kohjiro Tokutake, Ken-ichi Hoshi, Akira Matsushima, Armando David Martinez-Iniesta, Michio Katouda, Syogo Tejima, Morinobu Endo. Development of binary-based prediction models for colorectal polyps. Intelligence-Based Medicine. 2025. 11. 100236-100236
Shoichi Ishida, Tanuj Aasawat, Masato Sumita, Michio Katouda, Tatsuya Yoshizawa, Kazuki Yoshizoe, Koji Tsuda, Kei Terayama. ChemTSv2: Functional molecular design using de novo molecule generator. WIREs Computational Molecular Science. 2023
Kohjiro Tokutake, Aaron Morelos-Gomez, Ken-ichi Hoshi, Michio Katouda, Syogo Tejima, Morinobu Endo. Artificial intelligence for the prevention and prediction of colorectal neoplasms. Journal of Translational Medicine. 2023. 21. 1
Y. Harashima, H. Koga, Z. Ni, T. Yonehara, M. Katouda, A. Notake, H. Matsui, T. Moriya, M. K. Si, R. Hasunuma, et al. Finite temperature effects on the structural stability of Si-doped HfO2 using first-principles calculations. Applied Physics Letters. 2023
Kei Terayama, Masato Sumita, Michio Katouda, Koji Tsuda, Yasushi Okuno. Efficient Search for Energetically Favorable Molecular Conformations against Metastable States via Gray-Box Optimization. Journal of Chemical Theory and Computation. 2021

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MISC (6)：

Yosuke Harashima, Hiroaki Koga, Zeyuan Ni, Takehiro Yonehara, Michio Katouda, Akira Notake, Hidefumi Matsui, Tsuyoshi Moriya, Mrinal Kanti Si, Ryu Hasunuma, et al. Systematic Search for Stabilizing Dopants in ZrO₂ and HfO₂ Using First-Principles Calculations. 2022 International Symposium on Semiconductor Manufacturing (ISSM). 2022
Michio Katouda. Joint research of quantum machine learning for practical chemoinformatics problems. RIST NEWS. 2021. 67
スーパーコンピュータでフラーレンの性質を探る -世界最大規模の電子状態計算で生成熱の正しい値を予測-. 理化学研究所プレスリリース. 2016
K computer provides new insights into fullerenes. RIKEN News 2016. 2016
河東田道夫, 佐藤健太郎. 「京」の力で見えてくること. 新学術領域「π造形科学」ニュースレター Vol. 13. 2015

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Books (2)：

量子コンピュータを用いた分子シミュレーション技術の基本
技術情報協会 2023
ケモインフォマティクスにおけるデータ収集の最適化と解析手法
技術情報協会 2023 ISBN:9784861049446

Lectures and oral presentations (29)：

Massively Parallel Algorithm and Implementation of RI-MP2 Energy Calculations for Multi-GPU Supercomputers
(GTC2017 2017)
RI-MP2法のマルチGPU超並列実装とTSUBAMEを用いた大規模ナノ炭素分子の電子状態計算
(GTC Japan 2016 2016)
Massively parallel implantation of one-component and two-component relativistic electronic structure theories in NTChem software
(Current Trends and Future Directions in Relativistic Many Electron Theories (RMET2016) 2016)
Parallel computing with NTChem software for petascale supercomputing and toward exascale supercomputing
(Pacifichem2015 2015)
Massively parallel RI-MP2 energy gradient calculations on K computer
(5th AICS International Symposium 2014)

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Works (8)：

材料科学とスーパーコンピュータ: 基礎編
河東田道夫 2018 -
Massively parallel program of RI-MP2 analytical energy gradient calculations in NTChem software
Michio Katouda, Takahito nakajima 2017 -
Massively parallel program of TD-DFT energy calculations in NTChem software
Michio Katouda, Muneaki Kamiya, Takahito Nakajima 2016 -
Massively parallel program of RI-MP2 energy calculations in NTChem software
Michio Katouda, Takahito nakajima 2013 -
Parallel semi-direct DC-MP2 program for GAMESS-US
Michio Katouda 2011 -

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Education (2)：

2001 - 2003 Waseda University Graduate School of Science and Engineering
1997 - 2001 Waseda University School of Science and Engineering

Professional career (1)：

D. Sc. (Waseda University)

Work history (12)：

2025/04 - 現在 Research Organization for Information Science and Technology Department of Computational Science and Technology General Manager
2022/09 - 現在 Yokohama City University School of Science Graduate School of Medical Life Science Department of Medical Life Science Visiting researcher
2023/04 - 2025/03 Research Organization for Information Science and Technology Department of Computational Science and Technology Deputy General Manager
2018/04 - 2025/03 Waseda University Waseda Research Institute for Science and Engineering Guest Researcher (Guest Assistant Professor)
2021/04 - 2023/03 Research Organization for Information Science and Technology Department of Computational Science and Technology Principal Scientist

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Awards (1)：

2011/02 - The Journal of Chemical Physics Editors Choice for 2010 Application of second-order Møller-Plesset perturbation theory with resolution-of-identity approximation to periodic systems

Association Membership(s) (2)：

Japan Society of Theoretical Chemistry , Japan Society for Molecular Science

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