Katouda Michio 河東田道夫

Researcher Number	60390671
Other IDs	https://orcid.org/0000-0001-7980-5386
Affiliation (Current)	2024: 早稲田大学, 理工学術院, 客員主任研究員
Affiliation (based on the past Project Information) *help	2018 – 2022: 早稲田大学, 理工学術院, 客員主任研究員 2017: 国立研究開発法人理化学研究所, 計算科学研究機構, 研究員 2015 – 2017: 国立研究開発法人理化学研究所, 計算科学研究機構, 特別研究員
Review Section/Research Field	Principal Investigator Science and Engineering / Basic Section 33010:Structural organic chemistry and physical organic chemistry-related / Physical chemistry
Keywords	Principal Investigator 計算化学シミュレーション / 有機発光材料 / 有機薄膜太陽電池 / 分子動力学シミュレーション / 有機半導体 / 有機π電子系化合物 / 高分子構造・物性 / 超分子化学 / 化学物理 / 電子状態計算 … More / 計算化学 / 柔軟性有機結晶材料 / 量子化学計算 / 物理有機化学 / 第一原理計算 / メカノクロミズム / 分子間相互作用 / 配座異性体 / 光学活性材料 / De-novo分子生成 / せん断変形 / 引長変形 / 光吸収特性 / 弾性特性 / 結晶構造予測 / エラスティック有機結晶 / 有機物理化学 / 有機結晶 / 電子・電気材料 / 有機化学 / 高次フラーレン / 超分子化合物 / ナノ材料 / 超並列アルゴリズム / 線形応答結合クラスター理論 / 並列計算アルゴリズム / スピン-軌道相互作用 / 励起状態 / 相対論的量子化学 / 物理化学 Less

Computational elucidation and design of luminescent organic elastic crystalsPrincipal Investigator
- Principal Investigator
  
  河東田道夫
- Project Period (FY)
  2019 – 2023
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 33010:Structural organic chemistry and physical organic chemistry-related
- Research Institution
  Waseda University
Exploration of mechanochromic molecules by automated pi-system figuration simulationPrincipal Investigator
- Principal Investigator
  
  河東田道夫
- Project Period (FY)
  2017 – 2018
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  Waseda University
  Institute of Physical and Chemical Research
Development and application of spin-orbit linear response coupled cluster theoryPrincipal Investigator
- Principal Investigator
  
  Katouda Michio
- Project Period (FY)
  2015 – 2018
- Research Category
  
  Grant-in-Aid for Young Scientists (B)
- Research Field
  
  Physical chemistry
- Research Institution
  Waseda University
  Institute of Physical and Chemical Research
機械的刺激に応答する光・電子機能π造形分子システムの理論設計Principal Investigator
- Principal Investigator
  
  河東田道夫
- Project Period (FY)
  2015 – 2016
- Research Category
  
  Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
- Review Section
  
  Science and Engineering
- Research Institution
  Institute of Physical and Chemical Research

All 2021 2020 2019 2018 2017 2016 2015

All Journal Article Presentation

[Journal Article] Efficient Search for Energetically Favorable Molecular Conformations against Metastable States via Gray-Box Optimization2021
- Author(s)
  Terayama Kei、Sumita Masato、Katouda Michio、Tsuda Koji、Okuno Yasushi
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 17 Issue: 8 Pages: 5419-5427
- DOI
  10.1021/acs.jctc.1c00301
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-19K05443
[Journal Article] De novo generation of optically active small organic molecules using Monte Carlo tree search combined with recurrent neural network2021
- Author(s)
  Motomichi Tashiro Yutaka Imamura Michio Katouda
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 42 Issue: 3 Pages: 136143-136143
- DOI
  10.1002/jcc.26441
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19K05390, KAKENHI-PROJECT-19K05443, KAKENHI-PROJECT-16K05307
[Journal Article] Anisotropic Poisson’s Effect and Deformation‐induced Fluorescence Change of Elastic 9,10‐Dibromoanthrathene Single Crystals2020
- Author(s)
  Hayashi Shotaro、Ishiwari Fumitaka、Fukushima Takanori、Mikage Shohei、Imamura Yutaka、Tashiro Motomichi、Katouda Michio
- Journal Title
  
  Angewandte Chemie International Edition
  
  Volume: xx Issue: 37 Pages: 16195-16201
- DOI
  10.1002/anie.202006474
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-19K05443, KAKENHI-PUBLICLY-19H04567, KAKENHI-PUBLICLY-19H04604, KAKENHI-PUBLICLY-20H04684, KAKENHI-PROJECT-18H02052, KAKENHI-PROJECT-20H02784
[Journal Article] A Simple Model for Relative Energies of All Fullerenes Reveals the Interplay between Intrinsic Resonance and Structural Deformation Effects in Medium-Sized Fullerenes2019
- Author(s)
  Chan Bun、Kawashima Yukio、Dawson William、Katouda Michio、Nakajima Takahito、Hirao Kimihiko
- Journal Title
  
  Journal of Chemical Theory and Computation
  
  Volume: 15 Issue: 2 Pages: 1255-1264
- DOI
  10.1021/acs.jctc.8b00981
- Peer Reviewed
- Data Source
  KAKENHI-PUBLICLY-17H05169, KAKENHI-PROJECT-15K17816
[Journal Article] Extrapolation of polymer gap by combining cluster and periodic boundary condition calculations with Hueckel theory2018
- Author(s)
  Imamura Yutaka、Tashiro Motomichi、Katouda Michio、Hada Masahiko
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 707 Pages: 44-48
- DOI
  10.1016/j.cplett.2018.07.023
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16K05307, KAKENHI-PUBLICLY-17H05169, KAKENHI-PUBLICLY-17H05380, KAKENHI-PROJECT-17H03011
[Journal Article] Automatic High-Throughput Screening Scheme for Organic Photovoltaics: Estimating the Orbital Energies of Polymers from Oligomers and Evaluating the Photovoltaic Characteristics2017
- Author(s)
  Imamura Yutaka、Tashiro Motomichi、Katouda Michio、Hada Masahiko
- Journal Title
  
  Journal of Physical Chemistry C
  
  Volume: 121 Issue: 51 Pages: 28275-28286
- DOI
  10.1021/acs.jpcc.7b08446
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16K05307, KAKENHI-PROJECT-15K17816, KAKENHI-PUBLICLY-16H00939, KAKENHI-PUBLICLY-17H05169, KAKENHI-PUBLICLY-17H05380, KAKENHI-PROJECT-17H03011
[Journal Article] MPI/OpenMP Hybrid Parallel Algorithm for Resolution of Identity Second-Order Moller-Plesset Perturbation Calculation of Analytical Energy Gradient for Massively Parallel Multicore Supercomputer2017
- Author(s)
  Michio Katouda, Takahito Nakajima
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 38 Issue: 8 Pages: 489-507
- DOI
  10.1002/jcc.24701
- Peer Reviewed / Acknowledgement Compliant / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01006, KAKENHI-PROJECT-15K17816
[Journal Article] From Linear to Foldamer and Assembly: Hierarchical Transformation of a Coplanar Conjugated Polymer into a Microsphere2017
- Author(s)
  Kushida Soh、Oki Osamu、Saito Hitoshi、Kuwabara Junpei、Kanbara Takaki、Tashiro Motomichi、Katouda Michio、Imamura Yutaka、Yamamoto Yohei
- Journal Title
  
  Journal of Physical Chemistry Letters
  
  Volume: 8 Issue: 18 Pages: 4580-4586
- DOI
  10.1021/acs.jpclett.7b02102
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-16K05307, KAKENHI-PROJECT-15KK0182, KAKENHI-PUBLICLY-16H00939, KAKENHI-PUBLICLY-17H05141, KAKENHI-PUBLICLY-17H05142, KAKENHI-PUBLICLY-17H05169, KAKENHI-PUBLICLY-17H05380, KAKENHI-PROJECT-16H02081
[Journal Article] Electronic structure calculation of large nano carbon molecules using multi-GPU massively parallel cluster system2016
- Author(s)
  M. Katouda, A. Naruse, T. Nakajima
- Journal Title
  
  TSUBAME ESJ
  
  Volume: 14 Pages: 14-18
- NAID
  40020761851
- Open Access
- Data Source
  KAKENHI-PROJECT-15K17816
[Journal Article] Charge Dynamics at Heterojunction between Face-on/Edge-on PCPDTBT and PCBM Bilayer: Interplay of Donor/Acceptor Distance and Local Charge Carrier Mobility2016
- Author(s)
  Yoshiki Shimata, Marina Ide, Motomichi Tashiro, Michio Katouda, Yutaka Imamura, Akinori Saeki
- Journal Title
  
  The Journal of Physical Chemistry C
  
  Volume: 120 Issue: 32 Pages: 17887-17897
- DOI
  10.1021/acs.jpcc.6b04827
- Peer Reviewed / Acknowledgement Compliant
- Data Source
  KAKENHI-PUBLICLY-15H01006, KAKENHI-PUBLICLY-16H00939, KAKENHI-PROJECT-16H02285, KAKENHI-PROJECT-16K05307, KAKENHI-PROJECT-15K13816
[Journal Article] A Series of Layered Assemblies of Hydrogen-Bonded, Hexagonal Networks of C3-Symmetric π-Conjugated Molecules: A Potential Motif of Porous Organic Materials2016
- Author(s)
  I. Hisaki, S. Nakagawa, N. Ikenaka, Y. Imamura, M. Katouda, M. Tashiro, H. Tsuchida, T. Ogoshi, H. Sato, N. Tohnai, M. Miyata
- Journal Title
  
  Journal of American Chemical Society
  
  Volume: 印刷中 Issue: 20 Pages: 6617-6628
- DOI
  10.1021/jacs.6b02968
- Peer Reviewed / Acknowledgement Compliant / Open Access
- Data Source
  KAKENHI-PUBLICLY-15H01006, KAKENHI-PUBLICLY-15H00998, KAKENHI-PUBLICLY-16H00939, KAKENHI-PROJECT-15K04591, KAKENHI-PROJECT-16K05307
[Journal Article] From C60 to Infinity: Large-Scale Quantum Chemistry Calculations of the Heats of Formation of Higher Fullerenes2016
- Author(s)
  B. Chan, Y. Kawashima, M. Katouda, T. Nakajima, K. Hirao
- Journal Title
  
  Journal of the American Chemical Society
  
  Volume: 138 Issue: 4 Pages: 1420-1429
- DOI
  10.1021/jacs.5b12518
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26410030, KAKENHI-PROJECT-15K17816, KAKENHI-PUBLICLY-15H01006, KAKENHI-PROJECT-25870599, KAKENHI-PROJECT-23225001
[Presentation] 有機ソフトクリスタルの弾性・光応答機構の解明2019
- Author(s)
  河東田道夫
- Organizer
  第6回「京」を中核とするHPCIシステム利用研究課題成果報告会
- Invited
- Data Source
  KAKENHI-PROJECT-19K05443
[Presentation] ボウル型トリカルコゲナスを基本π骨格とする共有結合性有機構造体の構造・電子機構の理論的研究2018
- Author(s)
  河東田道夫, 今村穣, 田代基慶
- Organizer
  第21回理論化学討論会
- Data Source
  KAKENHI-PUBLICLY-17H05169
[Presentation] DFT Investigation of Structural and Electronic Properties of Covalent Organic Frameworks Containing Trichalcogenasumanene2018
- Author(s)
  Michio Katouda, Yutaka Imamura, Motomichi Tashiro, Shunsuke Furukawa, Keisuke Hayashi, Masaichi Saito, Ichiro Hisaki, Daisuke Sakamaki, Shu Seki
- Organizer
  16-ICQC (International Congress of Quantum Chemistry)
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-17H05169
[Presentation] Performance evaluation of multi-GPU implementation of RI-MP2 method on Tesla P100 GPUs2017
- Author(s)
  M. Katouda, T. Nakajima
- Organizer
  GTC Japan 2017
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K17816
[Presentation] Massively parallel and multi-GPU implementation of RI-MP2 energy calculations2017
- Author(s)
  Michio Katouda, Akira Naruse, Yukihiko Hirano, Takahito Nakajima
- Organizer
  7th AICS International Symposium
- Place of Presentation
  RIKEN Advanced Institute for Computational Science, Kobe, Japan
- Year and Date
  2017-02-23
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01006
[Presentation] Molecular Dynamics Simulation Study of Self-organization of Carbazole Dendrimer2017
- Author(s)
  M. Katouda, M. Tashiro, Y. Imamura
- Organizer
  WATOC 2017
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-17H05169
[Presentation] Massively parallel algorithm and implementation of RI-MP2 energy calculations for multi-GPU supercomputers2017
- Author(s)
  M. Katouda, A. Naruse, Y. Hirano, T. Nakajima
- Organizer
  GTC2017
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K17816
[Presentation] Multinode and multi GPU implementation of RI-MP2 calculation on NTChem for massively parallel GPU computing2017
- Author(s)
  Michio Katouda
- Organizer
  3rd ADAC workshop
- Place of Presentation
  Kashiwa Campus, The University of Tokyo, Kashiwa, Japan
- Year and Date
  2017-01-26
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01006
[Presentation] 次世代有機太陽電池に関する自動材料探索スキーム2017
- Author(s)
  今村穣，田代基慶，河東田道夫，波田雅彦
- Organizer
  第11回分子科学討論会201
- Data Source
  KAKENHI-PROJECT-15K17816
[Presentation] 計算科学による高効率な有機薄膜太陽電池材料の探索と設計2017
- Author(s)
  今村穣，田代基慶，河東田道夫，波田雅彦
- Organizer
  第20回理論化学討論会
- Data Source
  KAKENHI-PROJECT-15K17816
[Presentation] 計算科学による高効率な有機薄膜太陽電池材料の探索と設計2017
- Author(s)
  今村穣，田代基慶，河東田道夫，波田雅彦
- Organizer
  第20回理論化学討論会
- Data Source
  KAKENHI-PUBLICLY-17H05169
[Presentation] 計算科学を用いた有機薄膜太陽電池の新規材料の探索2017
- Author(s)
  今村穣，田代基慶，河東田道夫，波田雅彦
- Organizer
  日本化学会第97春季年会
- Place of Presentation
  慶応大学日吉キャンパス, 横浜
- Year and Date
  2017-03-17
- Data Source
  KAKENHI-PUBLICLY-15H01006
[Presentation] Theoretical Investigation of Charge Separation and Recombination in PCBM/PCPDTBT Interface2017
- Author(s)
  Motomichi Tashiro, Michio Katouda, Yutaka Imamura
- Organizer
  AP-HOPV17
- Place of Presentation
  Pacifico Yokohama, Yokohama, Japan
- Year and Date
  2017-02-03
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01006
[Presentation] 計算科学による高効率な有機薄膜太陽電池材料の探索と設計2017
- Author(s)
  今村穣，田代基慶，河東田道夫，波田雅彦
- Organizer
  日本コンピュータ化学会2017秋季年会
- Data Source
  KAKENHI-PUBLICLY-17H05169
[Presentation] 分子動力学シミュレーションによるカルバゾールデンドリマーの分子集合過程の解明2017
- Author(s)
  河東田道夫，田代基慶，今村穣
- Organizer
  第11回分子科学討論会2017
- Data Source
  KAKENHI-PUBLICLY-17H05169
[Presentation] 有機薄膜太陽電池における新規ドナー材料の理論的探索2017
- Author(s)
  今村穣, 田代基慶, 河東田道夫, 波田雅彦
- Organizer
  第64回応用物理学会春季学術講演会
- Place of Presentation
  パシフィコ横浜、横浜市
- Year and Date
  2017-03-14
- Data Source
  KAKENHI-PUBLICLY-15H01006
[Presentation] 全原子古典分子動力学シミュレーションによるカルバゾールデンドリマー分子集合構造の解析2017
- Author(s)
  河東田道夫、田代基慶、今村穣
- Organizer
  第31回分子シミュレーション討論会
- Data Source
  KAKENHI-PUBLICLY-17H05169
[Presentation] 計算科学による高効率な有機薄膜太陽電池材料の探索と設計2017
- Author(s)
  今村穣，田代基慶，河東田道夫，波田雅彦
- Organizer
  日本コンピュータ化学会2017秋季年会
- Data Source
  KAKENHI-PROJECT-15K17816
[Presentation] カルバゾールデンドリマー分子集合体形成過程の分子動力学シミュレーション2017
- Author(s)
  河東田道夫，田代基慶，今村穣，中嶋紗英，山本洋平，アルブレヒト建，山元公寿
- Organizer
  日本化学会第97春季年会
- Place of Presentation
  慶応大学日吉キャンパス, 横浜
- Year and Date
  2017-03-17
- Data Source
  KAKENHI-PUBLICLY-15H01006
[Presentation] 次世代有機太陽電池に関する自動材料探索スキーム2017
- Author(s)
  今村穣，田代基慶，河東田道夫，波田雅彦
- Organizer
  第11回分子科学討論会2017
- Data Source
  KAKENHI-PUBLICLY-17H05169
[Presentation] Massively parallel algorithm and implementation of RI-MP2 energy calculations for multi-GPU supercomputers2017
- Author(s)
  M. Katouda, A. Naruse, Y. Hirano, T. Nakajima
- Organizer
  GTC2017
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-17H05169
[Presentation] Performance evaluation of multi-GPU implementation of RI-MP22017
- Author(s)
  M. Katouda, T. Nakajima
- Organizer
  GTC Japan 2017
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-17H05169
[Presentation] 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2016
- Author(s)
  河東田道夫
- Organizer
  GTC Japan 2016
- Place of Presentation
  ヒルトン東京お台場, 東京
- Year and Date
  2016-10-06
- Invited
- Data Source
  KAKENHI-PUBLICLY-15H01006
[Presentation] 配向制御したドナー・アクセプター界面での電荷分離・再結合2016
- Author(s)
  嶋田佳幾, 井出茉里奈, 田代基慶, 河東田道夫, 今村穣, 佐伯昭紀
- Organizer
  第77回応用物理学会秋季学術講演会
- Place of Presentation
  朱鷺メッセ, 新潟
- Year and Date
  2016-09-16
- Data Source
  KAKENHI-PUBLICLY-15H01006
[Presentation] Massively parallel implantation of one-component and two-component relativistic electronic structure theories in NTChem software2016
- Author(s)
  Michio Katouda
- Organizer
  RMET2016
- Place of Presentation
  Ookayama campus, Tokyo Institute of Technology, Tokyo, Japan
- Year and Date
  2016-09-26
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01006
[Presentation] 二成分相対論的時間依存密度汎関数理論に基づく励起状態超並列計算プログラムの開発2016
- Author(s)
  河東田道夫，中嶋隆人
- Organizer
  第19回理論化学討論会
- Place of Presentation
  早稲田大学西早稲田キャンパス, 東京
- Year and Date
  2016-05-23
- Data Source
  KAKENHI-PUBLICLY-15H01006
[Presentation] Massively parallel implantation of one-component and two-component relativistic electronic structure theories in NTChem software2016
- Author(s)
  Michio Katouda
- Organizer
  RMET2016
- Place of Presentation
  okyo Institute of Technology, Tokyo, Japan
- Year and Date
  2016-09-26
- Invited
- Data Source
  KAKENHI-PROJECT-15K17816
[Presentation] PCBM/PCPDTBT 界面における電荷分離・再結合過程に関する理論計算による検討2016
- Author(s)
  田代基慶, 河東田道夫, 今村穣
- Organizer
  第19回理論化学討論会
- Place of Presentation
  早稲田大学西早稲田キャンパス, 東京
- Year and Date
  2016-05-23
- Data Source
  KAKENHI-PUBLICLY-15H01006
[Presentation] Massively parallel RI-MP2 geometry optimization calculations on K computer2015
- Author(s)
  M. Katouda, T. Nakajima
- Organizer
  ICQC 2015 satellite symposium "Novel computational methods for quantitative electronic structure calculations"
- Place of Presentation
  神戸大学先統合研究拠点, 兵庫県, 神戸市
- Year and Date
  2015-06-18
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01006
[Presentation] Parallel computing with NTChem software for petascale supercomputing and toward exascale supercomputing2015
- Author(s)
  M. Katouda, T. Nakajima
- Organizer
  Honolulu, USA
- Place of Presentation
  Honolulu, USA
- Year and Date
  2015-12-18
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K17816
[Presentation] 超並列計算分子科学シミュレーションを駆使したπ造形科学に向けて2015
- Author(s)
  河東田道夫
- Organizer
  新学術領域研究「π造形科学」第2回公開シンポジウム
- Place of Presentation
  大阪市中央公会堂, 大阪府, 大阪市
- Year and Date
  2015-06-08
- Invited
- Data Source
  KAKENHI-PUBLICLY-15H01006
[Presentation] 有機薄膜太陽電池に関する理論的研究2015
- Author(s)
  田代基慶, 今村穣, 河東田道夫, 中嶋隆人
- Organizer
  第18回理論化学討論会
- Place of Presentation
  大阪大学豊中キャンパス, 大阪府, 豊中市
- Year and Date
  2015-05-20
- Data Source
  KAKENHI-PUBLICLY-15H01006
[Presentation] Massively parallel RI-MP2 geometry optimization calculations on K computer2015
- Author(s)
  M. Katouda, T. Nakajima
- Organizer
  ICQC 2015 satellite symposium "Novel computational methods for quantitative electronic　structure calculations"
- Place of Presentation
  Kobe, Japan
- Year and Date
  2015-06-18
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-15K17816
[Presentation] ペタフロップス級スーパーコンピュータに適したRI-MP2エネルギー超並列計算アルゴリズム2015
- Author(s)
  河東田道夫, 中嶋隆人
- Organizer
  第18回理論化学討論会
- Place of Presentation
  大阪大学豊中キャンパス, 大阪府, 豊中市
- Year and Date
  2015-05-20
- Data Source
  KAKENHI-PROJECT-15K17816
[Presentation] 大規模時間密度汎関数理論計算のためのMPI/OpenMPハイブリッド並列プログラムの開発2015
- Author(s)
  河東田道夫, 中嶋隆人
- Organizer
  第9回分子科学討論会
- Place of Presentation
  東京工業大学大岡山キャンパス, 東京, 目黒区
- Year and Date
  2015-09-16
- Data Source
  KAKENHI-PROJECT-15K17816
[Presentation] 有機薄膜太陽電池に関する理論的研究2015
- Author(s)
  田代基慶, 今村穣, 河東田道夫, 中嶋隆人
- Organizer
  第9回分子科学討論会
- Place of Presentation
  東京工業大学大岡山キャンパス, 東京都, 目黒区
- Year and Date
  2015-09-18
- Data Source
  KAKENHI-PUBLICLY-15H01006
[Presentation] ペタフロップス級スーパーコンピュータに適したRI-MP2エネルギー超並列計算アルゴリズム2015
- Author(s)
  河東田道夫, 中嶋隆人
- Organizer
  第18回理論化学討論会
- Place of Presentation
  大阪大学豊中キャンパス, 大阪府, 豊中市
- Year and Date
  2015-05-20
- Data Source
  KAKENHI-PUBLICLY-15H01006
[Presentation] 大規模時間密度汎関数理論計算のためのMPI/OpenMPハイブリッド並列プログラムの開発2015
- Author(s)
  河東田道夫, 中嶋隆人
- Organizer
  第9回分子科学討論会
- Place of Presentation
  東京工業大学大岡山キャンパス, 東京都, 目黒区
- Year and Date
  2015-09-16
- Data Source
  KAKENHI-PUBLICLY-15H01006
[Presentation] Parallel computing with NTChem software for petascale supercomputing and toward exascale supercomputing2015
- Author(s)
  M. Katouda, T. Nakajima
- Organizer
  Pacifichem2015
- Place of Presentation
  Honolulu, USA
- Year and Date
  2015-12-18
- Int'l Joint Research
- Data Source
  KAKENHI-PUBLICLY-15H01006

1. KAWASHIMA Yukio

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
2. IMAMURA Yutaka

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results
3. 田代基慶

# of Collaborated Projects: 0 results

# of Collaborated Products: 3 results

Katouda Michio 河東田 道夫

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Computational elucidation and design of luminescent organic elastic crystalsPrincipal Investigator

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Exploration of mechanochromic molecules by automated pi-system figuration simulationPrincipal Investigator

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Development and application of spin-orbit linear response coupled cluster theoryPrincipal Investigator

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機械的刺激に応答する光・電子機能π造形分子システムの理論設計Principal Investigator

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[Journal Article] Efficient Search for Energetically Favorable Molecular Conformations against Metastable States via Gray-Box Optimization2021

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[Journal Article] De novo generation of optically active small organic molecules using Monte Carlo tree search combined with recurrent neural network2021

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[Journal Article] Anisotropic Poisson’s Effect and Deformation‐induced Fluorescence Change of Elastic 9,10‐Dibromoanthrathene Single Crystals2020

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[Journal Article] A Simple Model for Relative Energies of All Fullerenes Reveals the Interplay between Intrinsic Resonance and Structural Deformation Effects in Medium-Sized Fullerenes2019

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[Journal Article] Extrapolation of polymer gap by combining cluster and periodic boundary condition calculations with Hueckel theory2018

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[Journal Article] Automatic High-Throughput Screening Scheme for Organic Photovoltaics: Estimating the Orbital Energies of Polymers from Oligomers and Evaluating the Photovoltaic Characteristics2017

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[Journal Article] MPI/OpenMP Hybrid Parallel Algorithm for Resolution of Identity Second-Order Moller-Plesset Perturbation Calculation of Analytical Energy Gradient for Massively Parallel Multicore Supercomputer2017

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[Journal Article] From Linear to Foldamer and Assembly: Hierarchical Transformation of a Coplanar Conjugated Polymer into a Microsphere2017

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[Journal Article] Electronic structure calculation of large nano carbon molecules using multi-GPU massively parallel cluster system2016

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NAID

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[Journal Article] Charge Dynamics at Heterojunction between Face-on/Edge-on PCPDTBT and PCBM Bilayer: Interplay of Donor/Acceptor Distance and Local Charge Carrier Mobility2016

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[Journal Article] A Series of Layered Assemblies of Hydrogen-Bonded, Hexagonal Networks of C3-Symmetric π-Conjugated Molecules: A Potential Motif of Porous Organic Materials2016

Author(s)

Katouda Michio 河東田道夫