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Developments of electronic structure theories for excited states toward the understanding of the excitonic mechanism in organic aggregates

Research Project

Project/Area Number 20K15231
Research Category

Grant-in-Aid for Early-Career Scientists

Allocation TypeMulti-year Fund
Review Section Basic Section 32010:Fundamental physical chemistry-related
Research InstitutionKobe University

Principal Investigator

Tsuchimochi Takashi  神戸大学, システム情報学研究科, 准教授 (40763933)

Project Period (FY) 2020-04-01 – 2023-03-31
Project Status Completed (Fiscal Year 2022)
Budget Amount *help
¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2022: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2021: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2020: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000)
Keywords量子化学 / 電子状態理論 / 摂動論 / スピン射影 / 一重項励起子分裂 / 太陽光発電 / 波動関数理論
Outline of Research at the Start

本研究では新規な励起状態計算手法を開発・適用することにより、有機太陽電池における一重項励起子分裂のメカニズムについての詳細な知見を得ることを目的とする。反応機構に関わる重要な状態について選択的に高精度計算を行い、これらを有効的に組み合わせるボトムアップ型アプローチを取る。本研究によって二量体モデルを超えた大規模な多量体量子シミュレーションを実行することが可能になり、実在系におけるSFの機構がより具体的に明らかになると期待できる。

Outline of Final Research Achievements

While in molecular systems, there are several possible excited states, only a handful of them play a significant role in photochemistry. In this research, we have proposed computational methods that selectively calculate the excited states that are potentially important for photochemical processes. This allows us to clarify the characteristics of the target chemical reaction.
Furthermore, the wave functions obtained through these methods are utilized to construct an effective Hamiltonian, enabling a more precise description of complex excited states. Specifically, these methods have been developed to accurately describe electron spins, with the aim of achieving better correspondence with experimental results by eliminating unphysical spin-contaminated states.
Building upon these results, we have also developed excited state algorithms for quantum computers, establishing the groundwork for photochemical applications utilizing quantum devices.

Academic Significance and Societal Importance of the Research Achievements

分子内で起こる電子の励起状態をシミュレーションによって正確に追跡することにより、太陽光発電や人工光合成、あるいは光による異性化反応などの機構を解明することができる。本研究で開発したアプローチは計算コストと計算精度の両立を目指したものであり、これらを駆使することで多様な光化学シミュレーションを実行可能にすると考えられる。

Report

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

    (16 results)

All 2023 2022 2021

All Journal Article (4 results) (of which Peer Reviewed: 4 results,  Open Access: 1 results) Presentation (12 results) (of which Int'l Joint Research: 4 results,  Invited: 9 results)

  • [Journal Article] Improved Algorithms of Quantum Imaginary Time Evolution for Ground and Excited States of Molecular Systems2023

    • Author(s)
      Tsuchimochi Takashi、Ryo Yoohee、Ten-no Seiichiro L.、Sasasako Kazuki
    • Journal Title

      Journal of Chemical Theory and Computation

      Volume: 19 Issue: 2 Pages: 503-513

    • DOI

      10.1021/acs.jctc.2c00906

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Adaptive construction of shallower quantum circuits with quantum spin projection for fermionic systems2022

    • Author(s)
      Tsuchimochi Takashi、Taii Masaki、Nishimaki Taisei、Ten-no Seiichiro L.
    • Journal Title

      Physical Review Research

      Volume: 4 Issue: 3 Pages: 033100-033100

    • DOI

      10.1103/physrevresearch.4.033100

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] First-Principles Investigation on the Heterostructure Photocatalyst Comprising BiVO4 and Few-Layer Black Phosphorus2021

    • Author(s)
      Takashi Tsuchimochi, Kaname Takaoki, Kazutaka Nishiguchi, and Seiichiro L. Ten-no
    • Journal Title

      J. Phys. Chem. C

      Volume: 125 Issue: 40 Pages: 21840-21850

    • DOI

      10.1021/acs.jpcc.1c06247

    • Related Report
      2021 Research-status Report
    • Peer Reviewed
  • [Journal Article] Improved Description and Efficient Implementation of Spin- Projected Perturbation Theory for Practical Applications2021

    • Author(s)
      Takashi Tsuchimochi, Kosuke Yoshimura, Yuma Shimomoto, and Seiichiro L. Ten-no
    • Journal Title

      J. Chem. Theory Comput.

      Volume: 17 Issue: 6 Pages: 3471-3482

    • DOI

      10.1021/acs.jctc.1c00324

    • Related Report
      2021 Research-status Report
    • Peer Reviewed
  • [Presentation] Quantum Imaginary Time Evolution for Ground and Excited States2023

    • Author(s)
      Takashi Tsuchimochi
    • Organizer
      The 10th conference of the Asia-Pacific Association of Theoretical and Computational Chemists
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 人工光合成触媒の理解を目指した半導体表面計算2023

    • Author(s)
      土持崇嗣
    • Organizer
      スーパーコンピュータワークショップ2022「複雑電子系の理論・計算科学」,分子科学研究所
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] 物質科学のための次世代量子化学計算2022

    • Author(s)
      土持崇嗣
    • Organizer
      第2回光散乱透視学セミナー,神戸大学次世代光散乱イメージング科学研究センター
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] Quket : 量子化学のための高速な量子計算エミュレータ2022

    • Author(s)
      土持崇嗣
    • Organizer
      第16回分子科学討論会
    • Related Report
      2022 Annual Research Report
  • [Presentation] 量子計算に対する近似ユニタリ結合クラスタを用いた古典的補正2022

    • Author(s)
      泰井雅貴,Tsang Siu Chung,天能精一郎,土持崇嗣
    • Organizer
      第16回分子科学討論会
    • Related Report
      2022 Annual Research Report
  • [Presentation] スピン射影演算子を導入したアダプティブな変分量子回路のフェルミ粒子系への適用2022

    • Author(s)
      泰井 雅貴,西巻 大成,天能精一郎,土持崇嗣
    • Organizer
      第24回理論化学討論会
    • Related Report
      2022 Annual Research Report
  • [Presentation] 光化学反応の理解を目指した計算化学的アプローチ2022

    • Author(s)
      土持崇嗣
    • Organizer
      神戸大学先端融合研究環 開拓プロジェクト 「階層縦断的アプローチによる革新的光エネルギ ー変換系の開拓」最終シンポジウム
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] Hybrid Classical-Quantum Algorithms for Quantum Chemistry2022

    • Author(s)
      Takashi Tsuchimochi
    • Organizer
      5th China-Japan-Korea tripartite Workshop on Theoretical and Computational Chemistry
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] 対称性の破れと復元による新規な波動関数理論の系統的開発2021

    • Author(s)
      土持崇嗣
    • Organizer
      第23回理論化学討論会
    • Related Report
      2021 Research-status Report
    • Invited
  • [Presentation] スピン射影演算子を用いた縮退系のための電子状態理論の開発2021

    • Author(s)
      土持崇嗣
    • Organizer
      第15回分子科学討論会
    • Related Report
      2021 Research-status Report
    • Invited
  • [Presentation] Understanding the photocatalytic mechanism in the Z-scheme of BiVO4 and few-layer black phosphorus2021

    • Author(s)
      Takashi Tsuchimochi
    • Organizer
      EU-Japan workshop on HPC-based material sciences
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Quantum spin-projection in variational quantum computing2021

    • Author(s)
      Takashi Tsuchimochi
    • Organizer
      Pacifichem 2020 (Symposium: Quantum Monte Carlo and Quantum Information)
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research / Invited

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Published: 2020-04-28   Modified: 2024-01-30  

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