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J-GLOBAL ID：201101092175971392   Update date: Feb. 06, 2024

Katouda Michio

カトウダ ミチオ | Katouda Michio
Affiliation and department：
Research Organization for Information Science and Technology Department of Computational Science and Technology

About Research Organization for Information Science and Technology Department of Computational Science and Technology


Job title： Deputy General Manager
Other affiliations (1)：
  • Waseda University  Waseda Research Institute for Science and Engineering   Guest Researcher (Guest Assistant Professor)
Homepage URL  (1)： http://scholar.google.co.jp/citations?user=SSIDSOQAAAAJ&hl=en
Research field  (9)： Organic functional materials ,  Organic functional materials ,  Polymer materials ,  Organic functional materials ,  Organic functional materials ,  High-performance computing ,  Computational science ,  Basic physical chemistry ,  Basic physical chemistry
Research keywords  (23)： De novo molecular generation ,  Chemoinfomatics ,  Quantum machine learning ,  Elastic organic crystal ,  Covalent organic framework ,  GPGPU ,  Organic luminescent material ,  Membrane water treatment ,  molecular dynamics simulation ,  photosynthesis ,  High performance computing ,  Organic semiconductor ,  Nano carbon ,  Organic photovoltaics ,  Parallel computing ,  Physical Chemistry ,  Parallel algorithm ,  Electron Correlation Theory ,  Molecular Orbital Theory ,  Electronic Structure Theory ,  Quantum Chemistry ,  Computational Chemistry ,  Theoretical Chemistry
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 (37)：
  • 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
  • Teppei Suzuki, Michio Katouda. Predicting toxicity by quantum machine learning. Journal of Physics Communications. 2020
ｍore...
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)
ｍore...
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 -
ｍore...
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 (10)：
  • 2023/04 - 現在 Research Organization for Information Science and Technology Department of Computational Science and Technology Deputy General Manager
  • 2018/04 - 現在 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
  • 2020/04 - 2021/03 Research Organization for Information Science and Technology Department of Computational Science and Technology Senior Scientist
  • 2018/04 - 2020/03 Kindai University Faculty of Biology-Oriented Science and Technology Lecturer (part-time)
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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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