Ikabata Yasuhiro 五十幡康弘

… Alternative Names

IKABATA Yasuhiro 五十幡康弘

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Researcher Number	10728166
Other IDs	https://orcid.org/0000-0003-3811-2908
Affiliation (Current)	2026: 豊橋技術科学大学, 情報メディア基盤センター, 准教授
Affiliation (based on the past Project Information) *help	2026: 豊橋技術科学大学, 情報メディア基盤センター, 准教授 2021 – 2024: 豊橋技術科学大学, 情報メディア基盤センター, 准教授 2018 – 2020: 早稲田大学, 理工学術院, 次席研究員(研究院講師)
Review Section/Research Field	Principal Investigator Basic Section 32010:Fundamental physical chemistry-related Except Principal Investigator Transformative Research Areas, Section (IV) / Basic Section 35020:Polymer materials-related
Keywords	Principal Investigator 密度汎関数理論 / 電子相関 / 機械学習 / 非局所電子相関 / 密度汎関数近似 / 相対論効果 / 量子化学計算 / 相対論的量子化学 / 群知能 / ニューラルネットワーク / インフォマティクス … More Except Principal Investigator … More non Born-Oppenheimer理論 / 計算化学 / データベース / 重水素 / フォノン分散スペクトル / プローブ型ミクロ交流法 / 局所熱拡散率測定 / 超高速熱分析 / 温度波熱分析法 / 界面 / ナノプローブ / 熱拡散率 / プローブ型局所交流熱拡散率測定法 / ナノスケールリソグラフィー / 面内熱拡散率 / 窒化シリコン(SiNx)膜 / ミクロスケール温度波熱分析法 / 異方性熱拡散率 / 有機単結晶 / 第一原理計算 / 有機超弾性単結晶 / リソグラフィー / フォノン分散関係 / ナノスケール熱物性計測 Less

Development of theoretical/experimental integrated database and principles for deuterium science
- Principal Investigator
  
  小林正人
- Project Period (FY)
  2026 – 2030
- Research Category
  
  Grant-in-Aid for Transformative Research Areas (A)
- Review Section
  
  Transformative Research Areas, Section (IV)
- Research Institution
  Hokkaido University
超局所領域熱拡散率測定法の開拓と高分子階層構造における熱伝導の学理解明
- Principal Investigator
  
  森川淳子
- Project Period (FY)
  2022 – 2024
- Research Category
  
  Grant-in-Aid for Scientific Research (B)
- Review Section
  
  Basic Section 35020:Polymer materials-related
- Research Institution
  Institute of Science Tokyo
Development of machine-learned electron correlation method considering nonlocal correlation and relativistic effectPrincipal Investigator
- Principal Investigator
  
  Ikabata Yasuhiro
- Project Period (FY)
  2021 – 2023
- Research Category
  
  Grant-in-Aid for Scientific Research (C)
- Review Section
  
  Basic Section 32010:Fundamental physical chemistry-related
- Research Institution
  Toyohashi University of Technology
Construction of a universal exchange-correlation functional using informatics technologyPrincipal Investigator
- Principal Investigator
  
  IKABATA Yasuhiro
- Project Period (FY)
  2018 – 2020
- Research Category
  
  Grant-in-Aid for Early-Career Scientists
- Review Section
  
  Basic Section 32010:Fundamental physical chemistry-related
- Research Institution
  Waseda University

All 2023 2022 2021 2020 2019 2018

All Journal Article Presentation

[Journal Article] Theoretical Study on Controlling Factors of Conical Intersections Using Spin-Flip Frozen Orbital Analysis2023
- Author(s)
  Yasuhiro Ikabata, Takeshi Yoshikawa, Hiromi Nakai, Kentaro Ogawa, Ken Sakata
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 22 Issue: 2 Pages: 41-49
- DOI
  10.2477/jccj.2023-0021
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-21K05002
[Journal Article] Unveiling controlling factors of the S0/S1 minimum-energy conical intersection (3): Frozen orbital analysis based on the spin-flip theory2023
- Author(s)
  Takeshi Yoshikawa, Yasuhiro Ikabata, Hiromi Nakai, Kentaro Ogawa, Ken Sakata
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 158 Issue: 20 Pages: 204116-204116
- DOI
  10.1063/5.0151492
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21K05002
[Journal Article] Conformational Search with Implicit Solvation Model for Prediction of Ligand-Bound Conformations2023
- Author(s)
  Naoto Tachibana, Yasuhiro Ikabata, Hioshi Goto
- Journal Title
  
  2023 10th International Conference on Advanced Informatics: Concept, Theory and Application (ICAICTA)
  
  Pages: 1-6
- DOI
  10.1109/icaicta59291.2023.10390488
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21K05002
[Journal Article] Divide-and-Conquer Linear-Scaling Quantum Chemical Computations2023
- Author(s)
  H. Nakai, M. Kobayashi, T. Yoshikawa, J. Seino, Y. Ikabata, Y. Nishimura
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 127 Issue: 3 Pages: 589-618
- DOI
  10.1021/acs.jpca.2c06965
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21K04998, KAKENHI-PROJECT-21K05002, KAKENHI-PUBLICLY-21H05544, KAKENHI-PROJECT-18H05264, KAKENHI-PROJECT-20H04241
[Journal Article] Experimental and Theoretical Evidence for Relativistic Catalytic Activity in C-H Activation of N-Phenylbenzamide Using a Cationic Iridium Complex2022
- Author(s)
  Takashima Chinami、Kurita Hisaki、Takano Hideaki、Ikabata Yasuhiro、Shibata Takanori、Nakai Hiromi
- Journal Title
  
  The Journal of Physical Chemistry A
  
  Volume: 126 Issue: 42 Pages: 7627-7638
- DOI
  10.1021/acs.jpca.2c04747
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21K05002, KAKENHI-PROJECT-18H05264
[Journal Article] Picture-change correction in relativistic density functional theory2021
- Author(s)
  Y. Ikabata, H. Nakai
- Journal Title
  
  Physical Chemistry Chemical Physics
  
  Volume: 23 Issue: 29 Pages: 15458-15474
- DOI
  10.1039/d1cp01773j
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-21K05002
[Journal Article] Assessing locally range-separated hybrid functionals from a gradient expansion of the exchange energy density2021
- Author(s)
  Maier Toni M.、Ikabata Yasuhiro、Nakai Hiromi
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 154 Issue: 21 Pages: 214101-214101
- DOI
  10.1063/5.0047628
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18H05264, KAKENHI-PROJECT-21K05002
[Journal Article] Relativistic local hybrid functionals and their impact on 1s core orbital energies2020
- Author(s)
  Toni M. Maier, Yasuhiro Ikabata, Hiromi Nakai
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 152 Issue: 21 Pages: 214103-214103
- DOI
  10.1063/5.0010400
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K14184, KAKENHI-PROJECT-18H05264
[Journal Article] Unveiling controlling factors of the S0/S1 minimum energy conical intersection (2): Application to penalty function method2020
- Author(s)
  Mayu Inamori, Yasuhiro Ikabata, Takeshi Yoshikawa, Hiromi Nakai
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 152 Issue: 14 Pages: 144108-144108
- DOI
  10.1063/1.5142592
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K14184, KAKENHI-PROJECT-20K05436, KAKENHI-PROJECT-18H05264
[Journal Article] Orbital-free density functional theory calculation applying semi-local machine-learned kinetic energy density functional and kinetic potential2020
- Author(s)
  Mikito Fujinami, Ryo Kageyama, Junji Seino, Yasuhiro Ikabata, Hiromi Nakai
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 748 Pages: 137358-137358
- DOI
  10.1016/j.cplett.2020.137358
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K14184
[Journal Article] 機械学習を用いた運動エネルギー汎関数と電子相関モデルの構築2020
- Author(s)
  五十幡康弘
- Journal Title
  
  理論化学会誌「フロンティア」
  
  Volume: 2 Pages: 72-80
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K14184
[Journal Article] Spin-flip approach within time-dependent density functional tight-binding method: Theory and applications2020
- Author(s)
  Mayu Inamori, Takeshi Yoshikawa, Yasuhiro Ikabata, Yoshifumi Nishimura, Hiromi Nakai
- Journal Title
  
  Journal of Computational Chemistry
  
  Volume: 41 Issue: 16 Pages: 1538-1548
- DOI
  10.1002/jcc.26197
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K14184, KAKENHI-PROJECT-20K05436, KAKENHI-PROJECT-18H05264
[Journal Article] Machine-learned electron correlation model based on frozen core approximation2020
- Author(s)
  Yasuhiro Ikabata, Ryo Fujisawa, Junji Seino, Takeshi Yoshikawa, Hiromi Nakai
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 153 Issue: 18 Pages: 184108-184108
- DOI
  10.1063/5.0021281
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K14184, KAKENHI-PROJECT-18H05264
[Journal Article] Machine-learned electron correlation model based on correlation energy density at complete basis set limit2019
- Author(s)
  Takuro Nudejima, Yasuhiro Ikabata, Junji Seino, Takeshi Yoshikawa, Hiromi Nakai
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 151 Issue: 2 Pages: 024104-024104
- DOI
  10.1063/1.5100165
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K14184
[Journal Article] Release of Relativistic Quantum Chemical Calculation Program RAQET2019
- Author(s)
  五十幡康弘，吉川武司，中井浩巳
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 18 Issue: 3 Pages: A6-A11
- DOI
  10.2477/jccj.2019-0022
- NAID
  130007738092
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-18K14184
[Journal Article] Restoring the iso-orbital limit of the kinetic energy density in relativistic density functional theory2019
- Author(s)
  Toni M. Maier, Yasuhiro Ikabata, Hiromi Nakai
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 151 Issue: 17 Pages: 174114-174114
- DOI
  10.1063/1.5125634
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-18K14184, KAKENHI-PROJECT-17F17818
[Journal Article] Semi-local machine-learned kinetic energy density functional demonstrating smooth potential energy curves2019
- Author(s)
  Junji Seino, Ryo Kageyama, Mikito Fujinami, Yasuhiro Ikabata, Hiromi Nakai
- Journal Title
  
  Chemical Physics Letters
  
  Volume: 734 Pages: 136732-136732
- DOI
  10.1016/j.cplett.2019.136732
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K14184
[Journal Article] Relativistic Effect on Homogeneous Catalytic Reaction by Cationic Iridium Catalysts2019
- Author(s)
  髙島千波，五十幡康弘，栗田久樹，高野秀明，柴田高範，中井浩巳
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 18 Issue: 3 Pages: 136-138
- DOI
  10.2477/jccj.2019-0021
- NAID
  130007738094
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-18K14184
[Journal Article] Efficient Semi-Numerical Implementation of Relativistic Exact Exchange within the Infinite-Order Two-Component Method using a modified Chain-of-Spheres Method2019
- Author(s)
  Toni M. Maier, Yasuhiro Ikabata, Hiromi Nakai
- Journal Title
  
  Jornal of Chemical Theory and Computation
  
  Volume: 15 Issue: 9 Pages: 4745-4763
- DOI
  10.1021/acs.jctc.9b00228
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K14184, KAKENHI-PROJECT-17F17818
[Journal Article] Extension and acceleration of relativistic density functional theory based on transformed density operator2019
- Author(s)
  Y. Ikabata, T. Oyama, M. Hayami, J. Seino, H. Nakai
- Journal Title
  
  J. Chem. Phys.
  
  Volume: 150 Issue: 16 Pages: 164104-164104
- DOI
  10.1063/1.5090523
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K14184
[Journal Article] Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation2018
- Author(s)
  Ikabata Yasuhiro、Aiba Risa、Iwanade Toru、Nishizawa Hiroaki、Wang Feng、Nakai Hiromi
- Journal Title
  
  The Journal of Chemical Physics
  
  Volume: 148 Issue: 18 Pages: 184110-184110
- DOI
  10.1063/1.5019805
- Peer Reviewed / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-26248009, KAKENHI-PROJECT-18K14184
[Journal Article] Theoretical Study on the Intersection Structures between Potential Energy Surfaces2018
- Author(s)
  稲森真由, 五十幡康弘, 王祺,中井浩巳
- Journal Title
  
  J. Comput. Chem. Jpn.
  
  Volume: 17 Issue: 3 Pages: 124-126
- DOI
  10.2477/jccj.2018-0021
- NAID
  130007498244
- ISSN
  1347-1767, 1347-3824
- Language
  Japanese
- Peer Reviewed / Open Access
- Data Source
  KAKENHI-PROJECT-18K14184, KAKENHI-PROJECT-18H05264
[Journal Article] RAQET: Large-scale two-component relativistic quantum chemistry program package2018
- Author(s)
  M. Hayami, J. Seino, Y. Nakajima, M. Nakano, Y. Ikabata, T. Yoshikawa, T. Oyama, K. Hiraga, S. Hirata, H. Nakai
- Journal Title
  
  J. Comput. Chem.
  
  Volume: 39 Issue: 27 Pages: 2333-2344
- DOI
  10.1002/jcc.25364
- Peer Reviewed / Open Access / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K14184
[Journal Article] Unveiling Controlling Factors of the S0/S1 Minimum Energy Conical Intersection: A Theoretical Study2018
- Author(s)
  H. Nakai, M. Inamori, Y. Ikabata, Q. Wang
- Journal Title
  
  J. Phys. Chem. A
  
  Volume: 122 Issue: 45 Pages: 8905-8910
- DOI
  10.1021/acs.jpca.8b07864
- Peer Reviewed
- Data Source
  KAKENHI-PROJECT-18K14184, KAKENHI-PROJECT-18H05264
[Presentation] タンパク質-リガンド複合体におけるリガンドの配座に関する研究2023
- Author(s)
  立花尚登, 五十幡康弘, 後藤仁志
- Organizer
  日本コンピュータ化学会2023年春季年会
- Data Source
  KAKENHI-PROJECT-21K05002
[Presentation] 有機分子の結晶構造予測：多形間の安定性評価の高精度化と粉末X線回折データの活用2023
- Author(s)
  小畑繁昭, 内海洋平, 五十幡康弘, 奥脇弘次, 福澤薫, 中山尚史, 米持悦生, 後藤仁志
- Organizer
  第31回有機結晶シンポジウム
- Data Source
  KAKENHI-PROJECT-21K05002
[Presentation] Applicability domain for machine-learned electron correlation model2023
- Author(s)
  Ryo Fujisawa, Mikito Fujinami, Junji Seino, Yasuhiro Ikabata, Hiromi Nakai
- Organizer
  10th Asian Pacific Conference of Theoretical and Computational Chemistry (APCTCC 10)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21K05002
[Presentation] 分散力補正密度汎関数法を用いた結晶構造予測の精度検証2023
- Author(s)
  五十幡康弘, 後藤仁志
- Organizer
  日本コンピュータ化学会2023年秋季年会
- Data Source
  KAKENHI-PROJECT-21K05002
[Presentation] Crystal Structure Prediction with Force Field, DFT-D3, and FMO techniques2023
- Author(s)
  Shigeaki Obata, Yohei Utsumi, Yasuhiro Ikabata, Koji Okuwaki, Kaori Fukuzawa, Naofumi Nakayama, Etsuo Yonemochi, Hitoshi Goto
- Organizer
  Twenty-Sixth Congress and General Assembly of the International Union of Crystallography
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21K05002
[Presentation] スピン反転法に基づく凍結軌道解析を用いたS0/S1円錐交差構造の理論的解明(2)2023
- Author(s)
  五十幡康弘, 吉川武司, 中井浩巳, 小川賢太郎, 坂田健
- Organizer
  第25回理論化学討論会
- Data Source
  KAKENHI-PROJECT-21K05002
[Presentation] Controlling factors for the minimum energy conical intersection: Theoretical investigation and application2023
- Author(s)
  Yasuhiro Ikabata, Takeshi Yoshikawa, Hiromi Nakai, Ken Sakata
- Organizer
  The 5th conference of Theory and Applications of Computational Chemistry (TACC 2023)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21K05002
[Presentation] Conformational Search with Implicit Solvation Model for Prediction of Ligand-Bound Conformations2023
- Author(s)
  Naoto Tachibana, Yasuhiro Ikabata, Hitoshi Goto
- Organizer
  The 10th International Conference on Advanced Informatics: Concepts, Theory and Applications (ICATCTA 2023)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21K05002
[Presentation] スピン反転凍結軌道解析を用いた円錐交差構造の支配因子に関する理論的研究2023
- Author(s)
  五十幡康弘, 吉川武司, 中井浩巳, 小川賢太郎, 坂田健
- Organizer
  日本コンピュータ化学会2023年春季年会
- Data Source
  KAKENHI-PROJECT-21K05002
[Presentation] 配座データを用いたニューラルネットワークによる分子物性予測2022
- Author(s)
  立花尚登, 五十幡康弘, 後藤仁志
- Organizer
  日本コンピュータ化学会2022年秋季年会
- Data Source
  KAKENHI-PROJECT-21K05002
[Presentation] Assessment and improvement of machine-learned electron correlation model based on applicability domain determination2022
- Author(s)
  R. Fujisawa, Y. Ikabata, M. Fujinami, J. Seino, H. Nakai
- Organizer
  5th China-Japan-Korea Workshop on Theoretical and Computational Chemistry
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21K05002
[Presentation] Picture-change-corrected density functional theory for relativistic quantum chemical calculations2022
- Author(s)
  Yasuhiro Ikabata
- Organizer
  YITP Workshop "Fundamentals in density functional theory (DFT2022)"
- Invited
- Data Source
  KAKENHI-PROJECT-21K05002
[Presentation] リスクアセスメントのための結晶構造予測の高度化2022
- Author(s)
  内海洋平, 奥脇弘次, 小畑繁昭, 五十幡康弘, 中山尚史, 後藤仁志, 古石誉之, 福澤薫, 米持悦生
- Organizer
  日本薬剤学会第37年会
- Data Source
  KAKENHI-PROJECT-21K05002
[Presentation] 新規元素置換ペンタレン誘導体の合成および性質2021
- Author(s)
  菓子田惇輝，庄子良晃，五十幡康弘，高秀雄，酒井隼人，羽曾部卓，中井浩巳，福島孝典
- Organizer
  日本化学会第101春季年会
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] Picture-change-corrected relativistic density functional theory based on transformation of density operator and density matrix2021
- Author(s)
  Y. Ikabata, T. M. Maier, J. Seino, H. Nakai
- Organizer
  The International Chemical Congress of Pacific Basin Societies 2021
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21K05002
[Presentation] Locally range-separated hybrid functionals from a gradient expansion of the exchange energy density2021
- Author(s)
  T. M. Maier, Y. Ikabata, H. Nakai
- Organizer
  57th Symposium on Theoretical Chemistry
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21K05002
[Presentation] DCDFTBMDプログラムによる励起状態ダイナミクス研究への展開2021
- Author(s)
  中井浩巳，西村好史，吉川武司，浦谷浩輝，五十幡康弘，河本奈々，稲森真由
- Organizer
  第23回理論化学討論会
- Data Source
  KAKENHI-PROJECT-21K05002
[Presentation] AI assisted orbital-free density functional theory calculation2021
- Author(s)
  J. Seino, M. Fujinami, Y. Ikabata, H. Nakai
- Organizer
  The International Chemical Congress of Pacific Basin Societies 2021
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-21K05002
[Presentation] スピン反転凍結軌道解析を用いた円錐交差構造における支配因子の理論的解明とその応用2021
- Author(s)
  吉川武司，五十幡康弘，中井浩巳，小川賢太郎，坂田健
- Organizer
  日本コンピュータ化学会2021年春季年会
- Data Source
  KAKENHI-PROJECT-21K05002
[Presentation] k最近傍法とアンサンブル学習を用いた機械学習型電子相関モデルの適用領域判定手法2021
- Author(s)
  藤澤遼，五十幡康弘，藤波美起登，清野淳司，中井浩巳
- Organizer
  第23回理論化学討論会
- Data Source
  KAKENHI-PROJECT-21K05002
[Presentation] スピン反転法に基づく凍結軌道解析を用いたS0/S1円錐交差構造の理論的解明2021
- Author(s)
  吉川武司，五十幡康弘，中井浩巳，小川賢太郎，坂田健
- Organizer
  第23回理論化学討論会
- Data Source
  KAKENHI-PROJECT-21K05002
[Presentation] Relativistic Local Hybrid Functionals and Their Impact on 1s Core Orbital Energies2020
- Author(s)
  Toni M. Maier, Yasuhiro Ikabata, Hiromi Nakai
- Organizer
  XIIIth Workshop on Modern Methods in Quantum Chemistry (MMQC2020)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] 凍結内殻近似に基づく機械学習型電子相関モデルの開発2020
- Author(s)
  藤澤遼，五十幡康弘，清野淳司，吉川武司，中井浩巳
- Organizer
  日本化学会第100春季年会
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] 機械学習型電子相関モデルの開発: 凍結内殻近似の適用2020
- Author(s)
  藤澤遼，五十幡康弘，清野淳司，吉川武司，中井浩巳
- Organizer
  分子科学オンライン討論会
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] 機械学習を用いた価電子の相関エネルギー予測2020
- Author(s)
  藤澤遼，五十幡康弘，清野淳司，吉川武司，中井浩巳
- Organizer
  第10回CSJ化学フェスタ2020
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] Development of the machine-learned correlation model: systematic assessment on chemical properties2020
- Author(s)
  Yasuhiro Ikabata, Junji Seino, Takeshi Yoshikawa, Ryo Fujisawa, Hiromi Nakai
- Organizer
  日本化学会第100春季年会
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] 相対論的密度汎関数理論の開発：picture change補正と相対論的交換相関汎関数2020
- Author(s)
  五十幡康弘
- Organizer
  第6回電子状態理論シンポジウム
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] Machine-Learned Kinetic Energy Functional in Isolated Systems and its Combination with Orbital-Free Density Functional Theory2019
- Author(s)
  Junji Seino, Ryo Kageyama, Mikito Fujinami, Yasuhiro Ikabata, Hiromi Nakai
- Organizer
  Materials Research Meeting 2019 (MRM2019)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] Local Hybrid Functionals for Relativistic 1s Core Orbital Shifts2019
- Author(s)
  Toni M. Maier, Yasuhiro Ikabata, Hiromi Nakai
- Organizer
  18th International Conference on Density-Functional Theory and its Applications (DFT2019)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] 機械学習を用いたpost-Hartree-Fock電子相関モデルの開発2019
- Author(s)
  橳嶋拓朗，五十幡康弘，清野淳司，影山椋，吉川武司，中井浩巳
- Organizer
  日本化学会第98春季年会
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] 機械学習型半局所的運動エネルギー汎関数に基づくorbital-free密度汎関数理論の開発2019
- Author(s)
  清野淳司，影山椋，藤波美起登，五十幡康弘，中井浩巳
- Organizer
  第22回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] Key factor of S0/S1 minimum energy conical intersection2019
- Author(s)
  Mayu Inamori, Yasuhiro Ikabata, Takeshi Yoshikawa, Hiromi Nakai
- Organizer
  The Nineth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC 2019)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] イリジウム触媒によるベンズアニリド類の位置選択的かつエナンチオ選択的C-H共役付加ならびに反応機構解析2019
- Author(s)
  栗田久樹，髙島千波，五十幡康弘，高野秀明，Kyalo Stephen Kanyiva，中井浩巳，柴田高範
- Organizer
  日本化学会第99春季年会
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] Orbital-free density functional theory calculation combined with semi-local machine-learned kinetic energy density functional2019
- Author(s)
  Junji Seino, Ryo Kageyama, Mikito Fujinami, Yasuhiro Ikabata, Hiromi Nakai
- Organizer
  2nd Global Forum on Advanced Materials and Technologies for Sustainable Development (GFMAT-2)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] イリジウム触媒を用いたベンズアニリド類のC-H結合活性化反応における相対論効果の解析2019
- Author(s)
  髙島千波，五十幡康弘，栗田久樹，高野秀明，柴田高範，中井浩巳
- Organizer
  日本化学会第99春季年会
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] Semi-local machine-learned kinetic energy density functional for orbital-free density functional theory2019
- Author(s)
  Junji Seino, Ryo Kageyama, Mikito Fujinami, Yasuhiro Ikabata, Hiromi Nakai
- Organizer
  The Nineth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC 2019)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] ジアザジボレチジン誘導体の励起状態特性に関する理論的研究2019
- Author(s)
  五十幡康弘，庄子良晃，福島孝典，中井浩巳
- Organizer
  第13回分子科学討論会
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] カチオン性イリジウム触媒を用いた均一系触媒反応における相対論効果2019
- Author(s)
  髙島千波，五十幡康弘，栗田久樹，高野秀明，柴田高範，中井浩巳
- Organizer
  日本コンピュータ化学会2019年春季年会
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] 機械学習型電子相関モデルの開発と数値検証2019
- Author(s)
  五十幡康弘，橳嶋拓朗，清野淳司，吉川武司，藤澤遼，中井浩巳
- Organizer
  第42回ケモインフォマティクス討論会
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] 相関エネルギー密度の完全基底極限に基づく機械学習型電子相関モデルの開発2019
- Author(s)
  五十幡康弘，橳嶋拓朗，清野淳司，吉川武司，中井浩巳
- Organizer
  第22回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] 相対論的量子化学計算プログラムRAQETの公開2019
- Author(s)
  五十幡康弘，吉川武司，中井浩巳
- Organizer
  日本コンピュータ化学会2019年春季年会
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] Machine-Learned Correlation Model for Accurate and Efficient Computation of Correlation Energy2019
- Author(s)
  Yasuhiro Ikabata, Takuro Nudejima, Junji Seino, Takeshi Yoshikawa, Hiromi Nakai
- Organizer
  The 5th International Conference on Molecular Simulation (ICMS2019)
- Invited / Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] 円錐交差構造の電子状態に関する知見の探索とその応用2019
- Author(s)
  稲森真由，五十幡康弘，中井浩巳
- Organizer
  第13回分子科学討論会
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] Machine-Learned Electron Correlation Model in the Form of Density Functional2019
- Author(s)
  Yasuhiro Ikabata, Takuro Nudejima, Junji Seino, Takeshi Yoshikawa, Hiromi Nakai
- Organizer
  18th International Conference on Density-Functional Theory and its Applications (DFT2019)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] ジアザジボレチジン-シクロブタジエンBNアナログの分子・電子構造と励起状態特性2019
- Author(s)
  庄子良晃，Ryzhii Ivan，五十幡康弘，王祺，中井浩巳，生駒忠昭，福島孝典
- Organizer
  日本化学会第99春季年会
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] Machine-learned electron correlation model for accurate reproduction of correlation energy at the basis-set limit2019
- Author(s)
  Yasuhiro Ikabata, Takuro Nudejima, Junji Seino, Takeshi Yoshikawa, Hiromi Nakai
- Organizer
  The Nineth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC 2019)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] Relativistic 1s Core Orbital Shifts using Local Hybrid Functionals2019
- Author(s)
  Toni M. Maier, Yasuhiro Ikabata, Hiromi Nakai
- Organizer
  10th congress of the International Society of Theoretical Chemical Physics (ISTCP-X)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] Orbital-free density functional theory with semi-local machine-learned kinetic energy density functional2019
- Author(s)
  J. Seino, R. Kageyama, M. Fujinami, Y. Ikabata, H. Nakai
- Organizer
  PRESTO International Symposium on Materials Informatics
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] Development of picture-change corrected relativistic density functional theory2018
- Author(s)
  Y. Ikabata, T. Oyama, M. Hayami, J. Seino, H. Nakai
- Organizer
  16th International Congress of Quantum Chemistry (16-ICQC)
- Int'l Joint Research
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] 機械学習を用いたOrbital-free密度汎関数理論計算手法の開発2018
- Author(s)
  影山椋，清野淳司，藤波美起登，五十幡康弘，中井浩巳
- Organizer
  第41回ケモインフォマティクス討論会
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] Post-Hartree-Fock相関エネルギー密度の機械学習による相関エネルギー計算手法の開発2018
- Author(s)
  五十幡康弘，橳嶋拓朗，清野淳司，影山椋，藤波美起登，中井浩巳
- Organizer
  ポスト「京」第5回公開シンポジウム
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] インフォマティクスを利用した軌道非依存密度汎関数理論計算手法の開発2018
- Author(s)
  清野淳司，影山椋，藤波美起登，五十幡康弘，中井浩巳
- Organizer
  ポスト「京」第5回公開シンポジウム
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] Local Hybrid Functionals within the Infinite-Order Douglas-Kroll-Hess Method2018
- Author(s)
  T. Maier, Y. Ikabata, H. Nakai
- Organizer
  第21回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] 円錐交差構造における電子状態に関する理論的研究2018
- Author(s)
  稲森真由，五十幡康弘，王祺，中井浩巳
- Organizer
  第21回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] 2成分picture change補正相対論的密度汎関数理論の開発2018
- Author(s)
  五十幡康弘，大山拓郎，速水雅生，清野淳司，中井浩巳
- Organizer
  第21回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] 機械学習を用いた交換相関汎関数の開発2018
- Author(s)
  橳嶋拓朗，五十幡康弘，清野淳司，影山椋，藤波美起登，中井浩巳
- Organizer
  第12回分子科学討論会
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] 円錐交差構造における電子状態的な支配因子の探索2018
- Author(s)
  稲森真由，五十幡康弘，王祺，中井浩巳
- Organizer
  ポスト「京」第5回公開シンポジウム
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] 機械学習による半局所運動エネルギー密度汎関数の開発：計算精度の記述子依存性2018
- Author(s)
  清野淳司，影山椋，藤波美起登，五十幡康弘，中井浩巳
- Organizer
  第21回理論化学討論会
- Data Source
  KAKENHI-PROJECT-18K14184
[Presentation] 機械学習による電子密度最適化のための運動ポテンシャル汎関数の開発2018
- Author(s)
  影山椋，清野淳司，藤波美起登，五十幡康弘，中井浩巳
- Organizer
  第12回分子科学討論会
- Data Source
  KAKENHI-PROJECT-18K14184

1. 森川淳子 (20262298)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
2. 後藤仁志 (60282042)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
3. 高見澤聡 (90336587)

# of Collaborated Projects: 1 results

# of Collaborated Products: 0 results
4. 劉芽久哉 (90872440)

# of Collaborated Projects: 1 results

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5. 小林正人 (40514469)

# of Collaborated Projects: 1 results

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6. 中井浩巳

# of Collaborated Projects: 0 results

# of Collaborated Products: 2 results
7. 清野淳司

# of Collaborated Projects: 0 results

# of Collaborated Products: 1 results

Ikabata Yasuhiro 五十幡 康弘

IKABATA Yasuhiro 五十幡 康弘

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Development of theoretical/experimental integrated database and principles for deuterium science

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超局所領域熱拡散率測定法の開拓と高分子階層構造における熱伝導の学理解明

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Development of machine-learned electron correlation method considering nonlocal correlation and relativistic effectPrincipal Investigator

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Construction of a universal exchange-correlation functional using informatics technologyPrincipal Investigator

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[Journal Article] Theoretical Study on Controlling Factors of Conical Intersections Using Spin-Flip Frozen Orbital Analysis2023

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[Journal Article] Unveiling controlling factors of the S0/S1 minimum-energy conical intersection (3): Frozen orbital analysis based on the spin-flip theory2023

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[Journal Article] Conformational Search with Implicit Solvation Model for Prediction of Ligand-Bound Conformations2023

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[Journal Article] Divide-and-Conquer Linear-Scaling Quantum Chemical Computations2023

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[Journal Article] Experimental and Theoretical Evidence for Relativistic Catalytic Activity in C-H Activation of N-Phenylbenzamide Using a Cationic Iridium Complex2022

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[Journal Article] Picture-change correction in relativistic density functional theory2021

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[Journal Article] Assessing locally range-separated hybrid functionals from a gradient expansion of the exchange energy density2021

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[Journal Article] Relativistic local hybrid functionals and their impact on 1s core orbital energies2020

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[Journal Article] Unveiling controlling factors of the S0/S1 minimum energy conical intersection (2): Application to penalty function method2020

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[Journal Article] Orbital-free density functional theory calculation applying semi-local machine-learned kinetic energy density functional and kinetic potential2020

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Ikabata Yasuhiro 五十幡康弘

IKABATA Yasuhiro 五十幡康弘