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

Research Project

Project/Area Number 21K05002
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Review Section Basic Section 32010:Fundamental physical chemistry-related
Research InstitutionToyohashi University of Technology

Principal Investigator

Ikabata Yasuhiro  豊橋技術科学大学, 情報メディア基盤センター, 准教授 (10728166)

Project Period (FY) 2021-04-01 – 2024-03-31
Project Status Completed (Fiscal Year 2023)
Budget Amount *help
¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2023: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2022: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2021: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Keywords量子化学計算 / 機械学習 / 電子相関 / 相対論効果 / 密度汎関数理論 / 密度汎関数近似 / 非局所電子相関
Outline of Research at the Start

機械学習は量子化学計算を高精度化・低コスト化する手段として注目されている。機械学習型電子相関(ML-EC)モデルは密度汎関数近似に基づきHartree-Fock計算からCCSD(T)法の完全基底極限における電子相関エネルギーを予測する。本研究課題ではML-ECモデルを汎用性の高い計算手法に発展させるための取り組みを行う。特に、分子間相互作用で重要な非局所電子相関や高周期元素で重要な相対論効果の記述に注目する。

Outline of Final Research Achievements

Machine learning is gaining attention as a means of reducing the computational cost of quantum chemical calculations. The machine-learned electron correlation (ML-EC) model predicts the electron correlation energy density in the complete basis limit of the CCSD(T) method from density variables obtained by the Hartree-Fock calculation. We worked on improving the generalization performance of the ML-EC model by determining the applicable region. We also worked on the development of a machine learning model that reproduces atomic energies without the Hartree-Fock calculation.
The ML-EC model is based on the idea of approximate exchange-correlation functionals in density functional theory (DFT). We worked on several topics related to DFT such as the development of a new hybrid functional, the improvement of a density-dependent dispersion correction, and the elucidation of controlling factors of minimum-energy conical intersections within the framework of spin-flip time-dependent DFT.

Academic Significance and Societal Importance of the Research Achievements

量子化学の計算コストを削減するためにエネルギーを再現する機械学習モデルを構築する研究が多数行われてきた。多くの研究例では系全体のエネルギーをグラフ畳み込みニューラルネットワークなどで再現している。これは,情報学的手段を用いて空間的な非局所性を扱うことを意味する。一方,本研究課題は量子化学の理論に基づき局所的なエネルギー密度もしくは原子エネルギーを定義し,これを目的変数とする点で独自性および学術的意義がある。
また,本研究課題で遂行されたDFT関係の研究テーマは,DFTにおける交換相関汎関数の近似を改善する。円錐交差の支配因子のテーマは,光物性や光化学における分子設計に貢献する。

Report

(4 results)
  • 2023 Annual Research Report   Final Research Report ( PDF )
  • 2022 Research-status Report
  • 2021 Research-status Report
  • Research Products

    (28 results)

All 2023 2022 2021 Other

All Int'l Joint Research (1 results) Journal Article (7 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 7 results,  Open Access: 1 results) Presentation (20 results) (of which Int'l Joint Research: 8 results,  Invited: 1 results)

  • [Int'l Joint Research] ブラウンシュヴァイク工科大学(ドイツ)

    • Related Report
      2021 Research-status Report
  • [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

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [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

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [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

      Journal of Computer Chemistry, Japan

      Volume: 22 Issue: 2 Pages: 41-49

    • DOI

      10.2477/jccj.2023-0021

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access
  • [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

    • Related Report
      2022 Research-status Report
    • Peer Reviewed
  • [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

    • Related Report
      2022 Research-status Report
    • Peer Reviewed
  • [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

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [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

    • Related Report
      2021 Research-status Report
    • Peer Reviewed
  • [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
    • Related Report
      2023 Annual Research Report
  • [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
    • Related Report
      2023 Annual Research Report
  • [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)
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [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)
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [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
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [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
    • Related Report
      2023 Annual Research Report
  • [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
    • Related Report
      2023 Annual Research Report
  • [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
    • Related Report
      2023 Annual Research Report
  • [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)
    • Related Report
      2022 Research-status Report
    • Int'l Joint Research
  • [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)"
    • Related Report
      2022 Research-status Report
    • Invited
  • [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
    • Related Report
      2022 Research-status Report
  • [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
    • Related Report
      2022 Research-status Report
  • [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
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [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
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [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
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [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
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research
  • [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
    • Related Report
      2021 Research-status Report
  • [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
    • Related Report
      2021 Research-status Report
  • [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
    • Related Report
      2021 Research-status Report
  • [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
    • Related Report
      2021 Research-status Report

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Published: 2021-04-28   Modified: 2025-01-30  

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