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Quantum/Classical hybrid simulations of multielectron dynamics in intense laser fields

Research Project

Project/Area Number 21K18903
Research Category

Grant-in-Aid for Challenging Research (Exploratory)

Allocation TypeMulti-year Fund
Review Section Medium-sized Section 30:Applied physics and engineering and related fields
Research InstitutionThe University of Tokyo

Principal Investigator

Sato Takeshi  東京大学, 大学院工学系研究科(工学部), 准教授 (30507091)

Project Period (FY) 2021-07-09 – 2023-03-31
Project Status Completed (Fiscal Year 2022)
Budget Amount *help
¥6,370,000 (Direct Cost: ¥4,900,000、Indirect Cost: ¥1,470,000)
Fiscal Year 2022: ¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2021: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Keywords量子コンピューター / 量子ダイナミクス / 時間依存結合クラスター法 / 量子コンピュータ / 電子ダイナミクス / 時間依存ユニタリ結合クラスター
Outline of Research at the Start

時間に依存しない量子化学がNISQ量子コンピュータのキラーアプリケーションであるという認識は広く共有されているが、量子コンピュー タの時間依存量子系への適用は簡単なモデル系に留まっている。これに対し本研究は、量子コンピュータ実機を用いて、現実世界の現象である高次高調波発生のシミュレーションを行う。具体的には、申請者が開発してきた時間依存多電子理論に量子コンピュータ上の波動関数表現として有望視されているユニタリ結合クラスター法を組み込み、多体量子情報を量子コンピュータで、一体量子情報を古典コンピュータで計算するハイブリッドアルゴリズムを開発する。

Outline of Final Research Achievements

In the light-matter interaction, the photon energy is first absorbed by electrons, which is then followed by various photoreactions through the energy transfer from electrons to nuclei. Attosecond science, which is based on the 2018 Nobel Prize-winning laser technology, is targeting the direct observation and control of such electron dynamics. Achieving this world-changing goal requires reliable calculation methods of intense laser-driven multielectron dynamics, which, however, suffers from the problem of combinatorial explosion peculiar to quantum many-body systems. In this work we developed a novel quantum computer/classical computer hybrid algorithm to simulate intense-laser driven multielectron dynamics called time-dependent unitary coupled-cluster method.

Academic Significance and Societal Importance of the Research Achievements

本研究では多体量子情報は量子コンピュータで、一体量子情報は古典コンピュータで扱う時間依存量子・古典ハイブリッド計算を実現した。これはNISQ量子コンピュータを現実的かつトリビアルでない問題に適用するための鍵となる。長期的展望として、本研究成果によってアト秒科学の最終目標である電子運動の直接観測・直接制御が達成されれば、例えば、円偏光高次高調波スペクトロスコピーによるキラル分子の識別等が期待でき、生命科学、化学産業、製薬産業にまで革新的なインパクトを与えると予想される。

Report

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

    (26 results)

All 2023 2022 2021

All Journal Article (8 results) (of which Int'l Joint Research: 1 results,  Peer Reviewed: 8 results,  Open Access: 6 results) Presentation (18 results) (of which Int'l Joint Research: 6 results,  Invited: 6 results)

  • [Journal Article] Time-dependent multiconfiguration self-consistent-field and time-dependent optimized coupledcluster methods for intense laser-driven multielectron dynamics2023

    • Author(s)
      Takeshi Sato, Pathak Himadri, Yuki Orimo, Kenichi L. Ishikawa
    • Journal Title

      Canadian Journal of Chemistry

      Volume: Just-in Issue: 9 Pages: 1-22

    • DOI

      10.1139/cjc-2022-0297

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Time-dependent optimized coupled-cluster method with doubles and perturbative triples for first principles simulation of multielectron dynamics2022

    • Author(s)
      Pathak Himadri, Takeshi Sato、Kenichi L. Ishikawa
    • Journal Title

      Frontiers in Chemistry

      Volume: 10 Pages: 1-7

    • DOI

      10.3389/fchem.2022.982120

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] 高強度レーザー場中の多電子ダイナミクスのための時間依存多配置理論および時間依存結合クラスター理論2022

    • Author(s)
      佐藤健
    • Journal Title

      しょうとつ

      Volume: 19 Pages: 36-48

    • Related Report
      2022 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Variational quantum simulation for periodic materials2022

    • Author(s)
      Yoshioka Nobuyuki、Sato Takeshi、Nakagawa Yuya O.、Ohnishi Yu-ya、Mizukami Wataru
    • Journal Title

      Physical Review Research

      Volume: 4 Issue: 1

    • DOI

      10.1103/physrevresearch.4.013052

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Efficient adaptive exponential time integrators for nonlinear Schrodinger equations with nonlocal potential2021

    • Author(s)
      W. Auzinger, I. Brezinova, A. Grosza, Harald Hofstattera, Othmar Koch, and T. Sato
    • Journal Title

      J. Coumput. Math. Data Sci.

      Volume: 1 Pages: 100014-100014

    • DOI

      10.1016/j.jcmds.2021.100014

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Implementation of a time-dependent multiconfiguration self-consistent-field method for coupled electron-nuclear dynamics in diatomic molecules driven by intense laser pulses2021

    • Author(s)
      Li Yang、Sato Takeshi、Ishikawa Kenichi L.
    • Journal Title

      Physical Review A

      Volume: 104 Issue: 4 Pages: 043104-043104

    • DOI

      10.1103/physreva.104.043104

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Time-dependent optimized coupled-cluster method for multielectron dynamics. IV. Approximate consideration of the triple excitation amplitudes2021

    • Author(s)
      Pathak Himadri、Sato Takeshi、Ishikawa Kenichi L.
    • Journal Title

      The Journal of Chemical Physics

      Volume: 154 Issue: 23 Pages: 234104-234104

    • DOI

      10.1063/5.0054743

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Interferometric extraction of photoionization-path amplitudes and phases from time-dependent multiconfiguration self-consistent-field simulations2021

    • Author(s)
      Orimo Yuki、Tugs Oyunbileg、Sato Takeshi、You Daehyun、Ueda Kiyoshi、Ishikawa Kenichi L
    • Journal Title

      Journal of Physics B: Atomic, Molecular and Optical Physics

      Volume: 54 Issue: 7 Pages: 074001-074001

    • DOI

      10.1088/1361-6455/abe67e

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Open Access
  • [Presentation] 量子コンピュータを用いた量子多体ダイナミクスシミュレーション2023

    • Author(s)
      佐藤健
    • Organizer
      第7回QIIセミナー
    • Related Report
      2022 Annual Research Report
    • Invited
  • [Presentation] Simulations of intense laser-driven multielectron dynamics using classical and quantum computers2023

    • Author(s)
      Takeshi Sato
    • Organizer
      APATCC10
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 非断熱分子ダイナミクスのための時間依存結合クラスター法の開発 III2023

    • Author(s)
      佐藤健、石川顕一
    • Organizer
      第70回応用物理学会春季学術講演会
    • Related Report
      2022 Annual Research Report
  • [Presentation] erfgau ポテンシャルを用いた高強度レーザー場中の実時間第一原理計算2023

    • Author(s)
      織茂悠貴、佐藤健、石川顕一
    • Organizer
      第70回応用物理学会春季学術講演会
    • Related Report
      2022 Annual Research Report
  • [Presentation] Quantum/classical hybrid simulation of intense laser-driven multielectron dynamics2022

    • Author(s)
      Takeshi Sato
    • Organizer
      IBM Quantum Partner Forum 2022
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 量子コンピュータを用いた電子ダイナミクスシミュレーション: 時間依存・軌道最適化ユニタリ結合クラスター法の開発2022

    • Author(s)
      佐藤健、水上渉、御手洗光祐、織茂悠貴、魏博紀、石川顕、菅野恵太、中川裕也
    • Organizer
      第24回理論化学討論会
    • Related Report
      2022 Annual Research Report
  • [Presentation] 量子コンピュータを用いた水素分子イオンの非断熱シミュレーション2022

    • Author(s)
      尾作知洋、織茂悠貴、石川顕一、川島雪夫、Tanvi Gujarati、佐藤健
    • Organizer
      第24回理論化学討論会
    • Related Report
      2022 Annual Research Report
  • [Presentation] 量子コンピュータを用いた多電子ダイナミクスの第一原理シミュレーション2022

    • Author(s)
      魏博紀、織茂悠貴、石川顕一、川島雪夫、Tanvi Gujarati、佐藤健
    • Organizer
      第24回理論化学討論会
    • Related Report
      2022 Annual Research Report
  • [Presentation] Explicitly time-dependent wavefunction-based methods for intense laser-driven multielectron dynamics2022

    • Author(s)
      Takeshi Sato
    • Organizer
      WATOC 2020
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Ab initio simulation of photoelectron energy spectra emitted from molecules based on the time-dependent configuration-interaction-singels method2022

    • Author(s)
      Yuki Orimo, Teramura Takuma, Takeshi Sato, Kenichi L. Ishikawa
    • Organizer
      ATTO VIII Conference
    • Related Report
      2022 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Hardware-efficient ansatzの実時間第一原理計算への応用2022

    • Author(s)
      織茂悠貴、石川顕一、川島雪生、Gujarati Tanvi、佐藤健
    • Organizer
      第16回分子科学討論会
    • Related Report
      2022 Annual Research Report
  • [Presentation] 量子コンピュータ実機を用いた多電子ダイナミクスの第一原理計算2022

    • Author(s)
      魏博紀、織茂悠貴、石川 顕一、川島雪生、Gujarati Tanvi、佐藤健
    • Organizer
      第16回分子科学討論会
    • Related Report
      2022 Annual Research Report
  • [Presentation] 非断熱分子ダイナミクスのための時間依存結合クラスター法の開発 II2022

    • Author(s)
      佐藤健、石川顕一
    • Organizer
      第83回応用物理学会秋季学術講演会
    • Related Report
      2022 Annual Research Report
  • [Presentation] Hardware-efficient ansatzを用いた量子コンピュータによる実時間第一原理計算2022

    • Author(s)
      織茂悠貴、石川顕一、川島雪生、Gujarati Tanvi、佐藤健
    • Organizer
      第83回応用物理学会秋季学術講演会
    • Related Report
      2022 Annual Research Report
  • [Presentation] 量子コンピュータによる高強度レーザー下の水素分子イオンの非断熱シ ミュレーション2022

    • Author(s)
      尾作知洋、織茂悠貴、石川顕一、川島雪夫、Tanvi Gujarati、佐藤健
    • Organizer
      第83回応用物理学会秋季学術講演会
    • Related Report
      2022 Annual Research Report
  • [Presentation] 量子コンピュータによる高強度レーザー下の多電子ダイナミクスの第一原理シミュレーション2022

    • Author(s)
      魏博紀、織茂悠貴、石川顕一、川島雪夫、Tanvi Gujarati、佐藤健
    • Organizer
      第83回応用物理学会秋季学術講演会
    • Related Report
      2022 Annual Research Report
  • [Presentation] Simulations of strong laser-driven multielectron dynamics using classical and quantum computers2022

    • Author(s)
      Takeshi Sato
    • Organizer
      The Asian international symposium 102nd CSJ annual meeting
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Explicitly time-dependent wavefunction-based methods for intense laser-driven multielectron dynamics2021

    • Author(s)
      Takeshi Sato
    • Organizer
      Pacifichem 2020
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research / Invited

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Published: 2021-07-13   Modified: 2024-01-30  

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