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Establishing transition-state and excited-state calculation methods for large complicated electronic structure systems and their application to biomolecular reactions

Research Project

Project/Area Number 17K05738
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Research Field Physical chemistry
Research InstitutionHokkaido University

Principal Investigator

Kobayashi Masato  北海道大学, 理学研究院, 准教授 (40514469)

Co-Investigator(Kenkyū-buntansha) 赤間 知子  北海道大学, 理学研究院, 特別研究員(RPD) (60580149)
Project Period (FY) 2017-04-01 – 2021-03-31
Project Status Completed (Fiscal Year 2020)
Budget Amount *help
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2020: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2019: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2018: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2017: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Keywords理論化学 / 量子化学 / 電子相関 / 大規模系計算 / 励起状態計算 / 遷移状態 / エネルギー勾配 / 遷移状態計算 / Hartree-Fock-Bogoliubov法 / 正準基底 / 静的電子相関 / エネルギー勾配法 / 複雑電子状態系 / 化学物理 / 電子状態理論 / 励起状態
Outline of Final Research Achievements

In this research project, in order to establish a quantum chemical theory for enabling transition-state search and treating excited states of large systems with complex electronic structures, we have theoretically expanded and integrated three foundations: the divide-and-conquer (DC) method for calculating electronic structures of large systems, the Hartree-Fock-Bogoliubov (HFB) method for simply treating static electronic correlations, and the real-time time dependent (RT-TD) method for calculating excited states. In particular, for the DC method, we also developed a method to automatically control the error associated with the DC approximation.

Academic Significance and Societal Importance of the Research Achievements

DC法は、従来は系の大きさに対して3乗以上の大きさで増加する計算時間を大幅に短縮することができるが、近似に伴い誤差が混入する問題があった。本研究により、生体内化学反応のような大規模系の反応過程の計算を、近似に伴う誤差を適切に制御しながら、実行することができるようになった。また、大規模で複雑な電子構造を持つ系の計算は、従来は専門家であっても難しいものであったが、これを簡便に実行可能なDC-HFB法と、これを用いた構造・遷移状態最適化手法の開発に成功した。

Report

(5 results)
  • 2020 Annual Research Report   Final Research Report ( PDF )
  • 2019 Research-status Report
  • 2018 Research-status Report
  • 2017 Research-status Report
  • Research Products

    (29 results)

All 2021 2020 2019 2018 2017

All Journal Article (5 results) (of which Peer Reviewed: 5 results,  Open Access: 3 results) Presentation (24 results) (of which Int'l Joint Research: 8 results,  Invited: 7 results)

  • [Journal Article] Energy‐based automatic determination of buffer region in the divide‐and‐conquer second‐order Moller-Plesset perturbation theory2021

    • Author(s)
      Toshikazu Fujimori, Masato Kobayashi, Tetsuya Taketsugu
    • Journal Title

      Journal of Computational Chemistry

      Volume: 42 Issue: 9 Pages: 620-629

    • DOI

      10.1002/jcc.26486

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] 分割統治量子化学計算におけるバッファ領域決定の自動化2021

    • Author(s)
      小林正人, 藤森俊和, 武次徹也
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: -

    • NAID

      130008088420

    • Related Report
      2020 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Surface Adsorption Model Calculation Database and Its Application to Activity Prediction of Heterogeneous Catalysts2019

    • Author(s)
      Masato Kobayashi, Haruka Onoda, Yusuke Kuroda, Tetsuya Taketsugu
    • Journal Title

      Journal of Computer Chemistry, Japan

      Volume: 18 Issue: 5 Pages: 251-253

    • DOI

      10.2477/jccj.2019-0053

    • NAID

      130007822900

    • ISSN
      1347-1767, 1347-3824
    • Related Report
      2019 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Dispersion Interaction and Crystal Packing Realize an Ultralong C-C Single Bond: A Theoretical Study on Dispirobis(10-methylacridan) Derivatives2019

    • Author(s)
      Kuroda Yusuke、Kobayashi Masato、Taketsugu Tetsuya
    • Journal Title

      Chemistry Letters

      Volume: 48 Issue: 2 Pages: 137-139

    • DOI

      10.1246/cl.180864

    • NAID

      130007590599

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Automated error control in divide-and-conquer self-consistent field calculations2018

    • Author(s)
      Masato Kobayashi, Toshikazu Fujimori, Tetsuya Taketsugu
    • Journal Title

      Journal of Computational Chemistry

      Volume: 39 Issue: 15 Pages: 909-916

    • DOI

      10.1002/jcc.25174

    • NAID

      120006636164

    • Related Report
      2017 Research-status Report
    • Peer Reviewed
  • [Presentation] 量子化学計算×インフォマティクスによる触媒・表面吸着系の解析2021

    • Author(s)
      小林正人
    • Organizer
      岐阜大学人工知能センター講演会
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] 量子化学計算とデータ科学の併用による触媒・表面吸着系の解析と予測2021

    • Author(s)
      小林正人
    • Organizer
      計算科学研究センターワークショップ2021
    • Related Report
      2020 Annual Research Report
    • Invited
  • [Presentation] Automatic fragmentation in the divide and conquer quantum chemical calculations with the energy error estimation2021

    • Author(s)
      Toshikazu Fujimori, Masato Kobayashi, Tetsuya Taketsugu
    • Organizer
      日本化学会第101春季年会
    • Related Report
      2020 Annual Research Report
  • [Presentation] 準粒子表現により擬縮退系の励起状態計算を可能にするTDHFB法の開発2020

    • Author(s)
      西田叡倫、赤間知子、小林正人、武次徹也
    • Organizer
      分子科学会オンライン討論会2020
    • Related Report
      2020 Annual Research Report
  • [Presentation] Data Scientific Analysis of Quantum Chemical Calculation Results for Surface Adsorption Systems and Its Application to Catalysis2020

    • Author(s)
      Masato Kobayashi
    • Organizer
      第36回計算機マテリアルズデザインワークショップ(36th CMD Workshop)
    • Related Report
      2019 Research-status Report
    • Invited
  • [Presentation] 高精度励起状態計算のためのRT-TDHFB法の開発2020

    • Author(s)
      西田叡倫・赤間知子・小林正人・武次徹也
    • Organizer
      化学系学協会北海道支部2020年冬季研究発表会
    • Related Report
      2019 Research-status Report
  • [Presentation] Surface model calculation database for predicting catalytic activity: An application to methane steam reforming2019

    • Author(s)
      Masato Kobayashi
    • Organizer
      Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC2019)
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] データ科学を利用した表面吸着系量子化学計算結果の解析と触媒への応用2019

    • Author(s)
      小林 正人
    • Organizer
      「レア・イベントの計算科学」第3回ワークショップ
    • Related Report
      2019 Research-status Report
    • Invited
  • [Presentation] Automatic Error Control and Static Electron Correlation Treatment in Divide-and-Conquer Method2019

    • Author(s)
      Masato Kobayashi, Toshikazu Fujimori, Ryosuke Kodama, Tetsuya Taketsugu
    • Organizer
      XV International Workshop on Quantum Reactive Scattering (QRS2019)
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Presentation] Energy-based automatic fragmentation in the linear-scaling divide-and-conquer electron correlation calculations2019

    • Author(s)
      Toshikazu Fujimori, Masato Kobayashi, Tetsuya Taketsugu
    • Organizer
      Ninth Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC2019)
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Presentation] Systematic Density-Functional Tight-Binding (DFTB) Molecular Dynamics (MD) Study on MgO-SiO2 Melts and the Structural Analysis with Persistent Homology2019

    • Author(s)
      Masato Kobayashi, Koji Miyakoshi, Yohei Onodera, Shinji Kohara, Tetsuya Taketsugu
    • Organizer
      14th International Conference on the Structure of Non-Crystalline Materials (NCM14)
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Presentation] 分割統治エネルギー勾配計算に対するバッファ領域自動制御法の開発2019

    • Author(s)
      藤森俊和・小林正人・武次徹也
    • Organizer
      第22回理論化学討論会
    • Related Report
      2019 Research-status Report
  • [Presentation] Automatic error control scheme for the divide-and-conquer electronic structure calculation2018

    • Author(s)
      Toshikazu Fujimori, Masato Kobayashi, Tetsuya Taketsugu
    • Organizer
      16th International Congress of Quantum Chemistry (ICQC)
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] 7配位希土類錯体の構造・発光に関する理論的研究2018

    • Author(s)
      赤間 知子・小林 正人・柳澤 慧・北川 裕一・中西 貴之・長谷川 靖哉・武次 徹也
    • Organizer
      第30回配位化合物の光化学討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] 分割統治電子相関計算に対する誤差の自動制御化2018

    • Author(s)
      藤森 俊和・小林 正人・武次 徹也
    • Organizer
      シンポジウム「化学反応経路探索のニューフロンティア2018」
    • Related Report
      2018 Research-status Report
  • [Presentation] 大規模系の量子化学計算とデータ科学を利用した量子化学計算結果の解析・触媒への応用2018

    • Author(s)
      小林 正人
    • Organizer
      分子科学研究所講演会
    • Related Report
      2018 Research-status Report
    • Invited
  • [Presentation] Calculation, Analysis, and Prediction for Catalyst and Surface Adsorption Systems with Informatics Techniques and Automated Reaction Path Search2018

    • Author(s)
      Masato Kobayashi
    • Organizer
      2nd International Workshop on Phase Interfaces Science for Highly Efficient Energy Utilization
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] 分割統治型MP2計算における誤差自動制御スキームの開発2018

    • Author(s)
      藤森 俊和・小林 正人・武次 徹也
    • Organizer
      第12回分子科学討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] 分割統治MP2計算における相関バッファ領域の自動決定2018

    • Author(s)
      藤森 俊和・小林 正人・武次 徹也
    • Organizer
      第21回理論化学討論会
    • Related Report
      2018 Research-status Report
  • [Presentation] 分割統治SCF計算における誤差の自動制御手法の開発2017

    • Author(s)
      藤森俊和・小林正人・武次徹也
    • Organizer
      第20回理論化学討論会
    • Related Report
      2017 Research-status Report
  • [Presentation] 分割統治Hartree-Fock-Bogoliubovエネルギー勾配法の開発2017

    • Author(s)
      小林正人・児玉良輔・武次徹也
    • Organizer
      第20回理論化学討論会
    • Related Report
      2017 Research-status Report
  • [Presentation] Theoretical study on analog of carbodicarbene: NBO and mechanism of addition reaction2017

    • Author(s)
      Y. Kuroda, C.-P. Hsu, T.-G. Ong, M. Kobayashi, T. Taketsugu
    • Organizer
      The 11th Triennial Congress of the World Association of Theoretical and Computational Chemists (WATOC2017)
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research
  • [Presentation] DSAP類縁体のC-C単結合長に関する理論的研究: 環境効果の検討2017

    • Author(s)
      黒田悠介・小林正人・武次徹也
    • Organizer
      第28回基礎有機化学討論会
    • Related Report
      2017 Research-status Report
  • [Presentation] Automatic error control in the divide and conquer quantum chemical calculations2017

    • Author(s)
      T. Fujimori, M. Kobayashi, T. Taketsugu
    • Organizer
      CPMD2017 Workshop
    • Related Report
      2017 Research-status Report
    • Int'l Joint Research

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Published: 2017-04-28   Modified: 2022-01-27  

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