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Development of Exact First-Principles GW+Bethe-Salpeter Method

Research Project

Project/Area Number 20K03784
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeMulti-year Fund
Section一般
Review Section Basic Section 13010:Mathematical physics and fundamental theory of condensed matter physics-related
Research InstitutionShizuoka University

Principal Investigator

Noguchi Yoshifumi  静岡大学, 工学部, 准教授 (60450293)

Project Period (FY) 2020-04-01 – 2024-03-31
Project Status Completed (Fiscal Year 2023)
Budget Amount *help
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2023: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2022: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2021: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2020: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Keywords第一原理 / GW近似 / Bethe-Salpeter方程式 / 励起子 / グリーン関数法 / 励起状態 / 光吸収スペクトル
Outline of Research at the Start

第一原理計算は、経験的なパラメータや実験事実を必要としない高信頼性を持った計算手法である。物理方程式をスーパーコンピュータの計算能力を用いていわば力任せに解法するために、使用する近似の種類に結果が依存する。現在、数多くの手法が開発されているが、GW+Bethe-Salpeter法は最も高精度な励起状態計算手法の一つである。本研究課題は、さらなる高精度計算手法の開発を目指し、世界に先駆けてGW+Bethe-Salpeter法を追加近似なしに「厳密」に解法するための手法およびプログラム開発を目指すものである。

Outline of Final Research Achievements

Considering full GW electron-hole interaction kernel, we developed first-principles GW+Bethe-Salpeter method and implemented it in our original all-electron mixed basis program. We applied our method to 26 typical organic molecules and investigated the contribution of the full GW electron-hole interaction kernel. We found that our method has different contributions for different types of excitons. These results were published in Phys. Rev. B, 106, 045113 (2022).
In addition, we applied our method to some inter- and intra molecular charge transfer excitations as well and revealed that the contributions of the full GW electron-hole interaction kernel are negligible small for inter-molecular charge transfer excitations however significant for intra-molecular charge transfer excitations. These results were published in J. Chem. Phys., 159, 234105 (2023).

Academic Significance and Societal Importance of the Research Achievements

1995年にOnidaらにより初めて第一原理GW+Bethe-Salpeter法が現実物質へ適応されて以来、今年でおよそ30年がたとうとしている。以来、実際の計算ではGW近似に加えてさらなる追加近似がGW電子-ホール相互作用核に対して陥られてきた。そのため、GW近似の範囲でも「厳密」に解放するには至っていないのが現状である。そこで本研究では追加近似を用いずに「完全な」GW電子-ホール相互作用核を計算することのできる新たな計算手法を開発し、いくつかの分子へ適応しその寄与の大きさを明らかにした。

Report

(5 results)
  • 2023 Annual Research Report   Final Research Report ( PDF )
  • 2022 Research-status Report
  • 2021 Research-status Report
  • 2020 Research-status Report
  • Research Products

    (16 results)

All 2023 2022 2021 2020

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

  • [Journal Article] Significant contributions of second-order exchange terms in GW electron-hole interaction kernel for charge-transfer excitations2023

    • Author(s)
      S. Yamada and Y. Noguchi
    • Journal Title

      J. Chem. Phys

      Volume: 159 Issue: 23

    • DOI

      10.1063/5.0178723

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum yield of near-infrared bioluminescence with firefly luciferin analog: AkaLumine2023

    • Author(s)
      R. Ono, K. Osawa, Y. Takahashi, Y. Noguchi, N. Kitadad, R. Saito-Moriya, T. Hirano, S. A. Makid, K. Shibata, H. Akiyama, K. Kanno, H. Itabashi, and M. Hiyama
    • Journal Title

      Journal of Photochemistry & Photobiology, A: Chemistry

      Volume: 434 Pages: 114270-114270

    • DOI

      10.1016/j.jphotochem.2022.114270

    • Related Report
      2022 Research-status Report
    • Peer Reviewed
  • [Journal Article] Development of the Bethe-Salpeter method considering second-order corrections for a GW electron-hole interaction kernel2022

    • Author(s)
      S. Yamada, Y. Noguchi, K. Ishii, D. Hirose, O. Sugino, and K. Ohno
    • Journal Title

      Phys. Rev. B

      Volume: 106 Issue: 4

    • DOI

      10.1103/physrevb.106.045113

    • Related Report
      2022 Research-status Report
    • Peer Reviewed
  • [Journal Article] Absorption Spectra for Firefly Bioluminescence Substrate Analog:TokeOni in Various pH Solutions2021

    • Author(s)
      Haruhisa Ogawa, Ryohei Ono, Yoshifumi Noguchi, Nobuo Kitada, Ryohei Saito-Moriya, Shojiro A. Maki, Hidefumi Akiyama, Hideyuki Itabashi, and Miyabi Hiyama
    • Journal Title

      Photochemistry and Photobiology

      Volume: 97 Issue: 5 Pages: 1016-1022

    • DOI

      10.1111/php.13458

    • Related Report
      2021 Research-status Report
    • Peer Reviewed
  • [Journal Article] Exciton maps for thermally activated delayed fluorescence active/inactive carbazole benzonitrile derivatives2021

    • Author(s)
      Yoshifumi Noguchi
    • Journal Title

      Journal of Chemical Physics

      Volume: 155 Issue: 20

    • DOI

      10.1063/5.0068402

    • Related Report
      2021 Research-status Report
    • Peer Reviewed
  • [Journal Article] Fragment-Based Excited-State Calculations Using the GW Approximation and the Bethe-Salpeter Equation2021

    • Author(s)
      Takatoshi Fujita, Yoshifumi Noguchi
    • Journal Title

      The Journal of Physical Chemistry A

      Volume: 125 Issue: 49 Pages: 10580-10592

    • DOI

      10.1021/acs.jpca.1c07337

    • Related Report
      2021 Research-status Report
    • Peer Reviewed
  • [Journal Article] Revisiting the Charge-Transfer States at Pentacene/C60 Interfaces with the GW/Bethe-Salpeter Equation Approach2021

    • Author(s)
      Takatoshi Fujita, Yoshifumi Noguchi, Takeo Hoshi
    • Journal Title

      Materials

      Volume: 13 Issue: 12 Pages: 2728-2728

    • DOI

      10.3390/ma13122728

    • Related Report
      2020 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Quantum-mechanical hydration plays critical role in the stability of firefly oxyluciferin isomers: State-of-the-art calculations of the excited states2020

    • Author(s)
      Yoshifumi Noguchi, Miyabi Hiyama, Motoyuki Shiga, Hidefumi Akiyama, and Osamu Sugino
    • Journal Title

      The Journal of Chemical Physics

      Volume: 153 Issue: 20 Pages: 201103-201103

    • DOI

      10.1063/5.0031356

    • Related Report
      2020 Research-status Report
    • Peer Reviewed
  • [Presentation] Development and Applications of Full GW Electron-Hole Interaction Kernel2023

    • Author(s)
      Satoka Yamada, Yoshifumi Noguchi
    • Organizer
      TACC2023
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] 完全なGW電子-ホール相互作用核を用いたGW+Bethe-Salpeter計算2023

    • Author(s)
      山田里花、野口良史
    • Organizer
      第17回分子科学討論会
    • Related Report
      2023 Annual Research Report
  • [Presentation] GW+Bethe-Salpeter法の電子-ホール相互作用核に対する 2次の補正項の系統的な調査2022

    • Author(s)
      山田里花,石井浩平,弘瀬大地,杉野修,大野かおる,野口良史
    • Organizer
      分子科学討論会
    • Related Report
      2022 Research-status Report
  • [Presentation] GW+Bethe-Salpeter 法における二次の交換項の開発2022

    • Author(s)
      山田里花,石井浩平,弘瀬大地,杉野修,大野かおる,野口良史
    • Organizer
      日本物理学会
    • Related Report
      2022 Research-status Report
  • [Presentation] 熱活性遅延蛍光機構分子を分類するための励起子マップの開発2022

    • Author(s)
      野口良史
    • Organizer
      物理学会2022年春季大会
    • Related Report
      2021 Research-status Report
  • [Presentation] 励起子マップを用いたTADF分子の光学特性調査2021

    • Author(s)
      野口良史
    • Organizer
      第15回分子科学討論会
    • Related Report
      2021 Research-status Report
  • [Presentation] 第一原理計算による熱活性遅延蛍光分子の光学特性調査2021

    • Author(s)
      野口良史
    • Organizer
      物理学会2021年秋季大会
    • Related Report
      2021 Research-status Report
  • [Presentation] 第一原理MD計算による水溶液中のオキシルシフェリン異性体の安定性機構の解明2020

    • Author(s)
      野口良史、樋山みやび、志賀基之、秋山英文、杉野修
    • Organizer
      日本物理学会
    • Related Report
      2020 Research-status Report

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Published: 2020-04-28   Modified: 2025-01-30  

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