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Efficient simulation of coupled electronic and nuclear motion in molecules in intense laser fields

Research Project

Project/Area Number 18K05024
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 InstitutionThe University of Tokyo

Principal Investigator

Loetstedt Erik  東京大学, 大学院理学系研究科(理学部), 准教授 (80632984)

Project Period (FY) 2018-04-01 – 2022-03-31
Project Status Completed (Fiscal Year 2021)
Budget Amount *help
¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
Fiscal Year 2020: ¥520,000 (Direct Cost: ¥400,000、Indirect Cost: ¥120,000)
Fiscal Year 2019: ¥520,000 (Direct Cost: ¥400,000、Indirect Cost: ¥120,000)
Fiscal Year 2018: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
KeywordsTDSE / 電子-核相関 / 時間依存ダイナミックス / Multi-config. methods / Time-dependent dynamics / Strong-field science / Particle correlation / Strong-field physics / Hartree-Fock
Outline of Final Research Achievements

The purpose of the present research project has been to develop an efficient method for the simulation of the quantum mechanical time-dependent dynamics of molecules in intense laser fields. The far-reaching goal is to have a method which can simulate both dissociation, vibrational excitation, electronic excitation, and ionization within the same theoretical framework. As a result of the current research, I showed that the simplest molecule, H2+, interacting with an intense laser field could be well simulated with the extended multiconfiguration time-dependent Hartree-Fock (Ex-MCTDHF) method, thereby providing a first step towards a complete and general theory of time-dependent laser-molecule interaction.
As a side project, I calculated accurate tunneling ionization rates of two-electron atomic ions. The ionization rates can be used in combination with experimental measurements to measure the focal intensity of strong laser pulses.

Academic Significance and Societal Importance of the Research Achievements

拡張多配置時間依存ハートリーフォック法は、分子解離、振動励起、電子励起、およびイオン化を正確にシミュレーション出来ることを実証することにより、レーザーと分子の相互作用の一般的かつ有望なシミュレーション方法であることを示した。
多配置時間依存ハートリーフォック法を使って計算した二電子原子イオンのトンネルイオン化の速度は、実験で測定したイオンの収量と組み合わせて、強レーザーパルスの強度を推定することが出来る。

Report

(5 results)
  • 2021 Annual Research Report   Final Research Report ( PDF )
  • 2020 Research-status Report
  • 2019 Research-status Report
  • 2018 Research-status Report
  • Research Products

    (33 results)

All 2021 2020 2019 2018 Other

All Int'l Joint Research (7 results) Journal Article (7 results) (of which Int'l Joint Research: 2 results,  Peer Reviewed: 7 results,  Open Access: 1 results) Presentation (16 results) (of which Int'l Joint Research: 11 results,  Invited: 6 results) Remarks (3 results)

  • [Int'l Joint Research] Czech Academy of Sciences/ELI-Beamlines(チェコ)

    • Related Report
      2021 Annual Research Report
  • [Int'l Joint Research] ELI Beamlines, Dolni Brezany(チェコ)

    • Related Report
      2020 Research-status Report
  • [Int'l Joint Research] ELI Beamlines/Czech Academy of Sciences(チェコ)

    • Related Report
      2019 Research-status Report
  • [Int'l Joint Research] Eotvos Lorand University(ハンガリー)

    • Related Report
      2019 Research-status Report
  • [Int'l Joint Research] Bielefeld University(ドイツ)

    • Related Report
      2019 Research-status Report
  • [Int'l Joint Research] Eotvos Lorand University(ハンガリー)

    • Related Report
      2018 Research-status Report
  • [Int'l Joint Research] Bielefeld University(ドイツ)

    • Related Report
      2018 Research-status Report
  • [Journal Article] 300 attosecond response of acetylene in two-photon ionization/dissociation processes2021

    • Author(s)
      Matsubara Takuya、Fukahori Shinichi、Loetstedt Erik、Nabekawa Yasuo、Yamanouchi Kaoru、Midorikawa Katsumi
    • Journal Title

      Optica

      Volume: 8 Issue: 8 Pages: 1075-1083

    • DOI

      10.1364/optica.426071

    • Related Report
      2021 Annual Research Report
    • Peer Reviewed / Open Access
  • [Journal Article] Static-field ionization model of He-like ions for diagnostics of light-field intensity2020

    • Author(s)
      Loetstedt Erik、Ciappina Marcelo F.、Yamanouchi Kaoru
    • Journal Title

      Physical Review A

      Volume: 102 Issue: 1 Pages: 013112-013112

    • DOI

      10.1103/physreva.102.013112

    • Related Report
      2020 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Time delay in the coherent vibrational motion of H2+ created by ionization of H22020

    • Author(s)
      Nishi Takanori、Loetstedt Erik、Yamanouchi Kaoru
    • Journal Title

      Physical Review A (Rapid Communication)

      Volume: 102 Issue: 5 Pages: 051101-051101

    • DOI

      10.1103/physreva.102.051101

    • Related Report
      2020 Research-status Report
    • Peer Reviewed
  • [Journal Article] Excited-state populations in the multiconfiguration time-dependent Hartree-Fock method2020

    • Author(s)
      Loetstedt Erik、Szidarovszky Tamas、Faisal Farhad H M、Kato Tsuyoshi、Yamanouchi Kaoru
    • Journal Title

      Journal of Physics B: Atomic, Molecular and Optical Physics

      Volume: 53 Issue: 10 Pages: 105601-105601

    • DOI

      10.1088/1361-6455/ab7c3b

    • Related Report
      2019 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Entanglement and coherence in photoionization of H2 by an ultrashort XUV laser pulse2019

    • Author(s)
      Nishi Takanori、Loetstedt Erik、Yamanouchi Kaoru
    • Journal Title

      Physical Review A

      Volume: 100 Issue: 1 Pages: 013421-013421

    • DOI

      10.1103/physreva.100.013421

    • Related Report
      2019 Research-status Report
    • Peer Reviewed
  • [Journal Article] Time-dependent multiconfiguration method applied to laser-driven H2+2019

    • Author(s)
      Loetstedt Erik、Kato Tsuyoshi、Yamanouchi Kaoru
    • Journal Title

      Physical Review A

      Volume: 99 Issue: 1

    • DOI

      10.1103/physreva.99.013404

    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Journal Article] Methods for the Simulation of Coupled Electronic and Nuclear Motion in Molecules Beyond the Born-Oppenheimer Approximation2019

    • Author(s)
      Loetstedt Erik、Kato Tsuyoshi、Yamanouchi Kaoru
    • Journal Title

      Springer Series in Chemical Physics: Progress in Photon Science, Recent Advances

      Volume: 119 Pages: 197-220

    • DOI

      10.1007/978-3-030-05974-3_10

    • ISBN
      9783030059736, 9783030059743
    • Related Report
      2018 Research-status Report
    • Peer Reviewed
  • [Presentation] Static-field ionization rates of He-like ions by MCTDHF method2021

    • Author(s)
      Erik Loetstedt, Marcelo F. Ciappina, and Kaoru Yamanouchi
    • Organizer
      Annual Meeting of the Chemical Society of Japan
    • Related Report
      2021 Annual Research Report 2020 Research-status Report
  • [Presentation] Static field ionization rates of He-like ions for intensity measurements of ultraintense laser pulses2021

    • Author(s)
      Erik Loetstedt, Marcelo F. Ciappina, and Kaoru Yamanouchi
    • Organizer
      36th Symposium on Chemical Kinetics and Dynamics
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Tunnel and over-the-barrier ionization of He-like ions2021

    • Author(s)
      Erik Loetstedt, Marcelo F. Ciappina, and Kaoru Yamanouchi
    • Organizer
      PACIFICHEM
    • Related Report
      2021 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Static-field ionization rates of He-like ions for intensity estimation of ultra-intense laser pulses2020

    • Author(s)
      Erik Loetstedt, Marcelo F. Ciappina, and Kaoru Yamanouchi
    • Organizer
      Symposium on Recent Development in Ultrafast Intense Laser Science 2
    • Related Report
      2020 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Time-dependent multiconfiguration methods applied to H2+ and He in intense laser fields2020

    • Author(s)
      Erik Loetstedt, Tsuyoshi Kato, and Kaoru Yamanouchi
    • Organizer
      Symposium on Recent Development in Ultrafast Intense Laser Science
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Time-dependent multiconfiguration methods for laser-molecule interaction2019

    • Author(s)
      Erik Loetstedt, Tsuyoshi Kato, and Kaoru Yamanouchi
    • Organizer
      XV International Workshop on Quantum Reactive Scattering (QRS 2019)
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Time-dependent dynamics of pi-electrons in butadiene2019

    • Author(s)
      Erik Loetstedt, Wenhong Yang, and Kaoru Yamanouchi
    • Organizer
      13th Annual meeting of the Japan Society for Molecular Science
    • Related Report
      2019 Research-status Report
  • [Presentation] Excited-state populations in the multiconfiguration time-dependent Hartree-Fock method2019

    • Author(s)
      Erik Loetstedt, Tamas Szidarovszky, Farhad H M Faisal, Tsuyoshi Kato, and Kaoru Yamanouchi
    • Organizer
      16th AMO symposium
    • Related Report
      2019 Research-status Report
  • [Presentation] Excited-state populations of laser-driven He by multiconfiguration time-dependent Hartree- Fock method2019

    • Author(s)
      Erik Loetstedt, Tsuyoshi Kato, and Kaoru Yamanouchi
    • Organizer
      35th Symposium on Chemical Kinetics and Dynamics
    • Related Report
      2019 Research-status Report
    • Int'l Joint Research
  • [Presentation] Time-dependent multiconfiguration theory applied to the simulation of H2+ in intense laser fields2018

    • Author(s)
      Erik Loetstedt, Tsuyoshi Kato, and Kaoru Yamanouchi
    • Organizer
      The 9th Shanghai-Tokyo Advanced Research Symposium on Ultrafast Intense Laser Science
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Time-dependent multiconfiguration methods for the simulation of laser-atom and laser-molecule interaction2018

    • Author(s)
      Erik Loetstedt, Tsuyoshi Kato, and Kaoru Yamanouchi
    • Organizer
      International Symposium on Ultrafast Intense Laser Science 2018
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Time-dependent multiconfiguration methods for the simulation of laser-atom and laser-molecule interaction2018

    • Author(s)
      Erik Loetstedt, Tsuyoshi Kato, and Kaoru Yamanouchi
    • Organizer
      International Workshop Attosecond Physics at the Nanoscale
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Laser-induced dynamics of H2+ by a time-dependent multiconfiguration method2018

    • Author(s)
      Erik Loetstedt, Tsuyoshi Kato, and Kaoru Yamanouchi
    • Organizer
      Symposium on Chemical Kinetics and Dynamics
    • Related Report
      2018 Research-status Report
  • [Presentation] Excited-state populations of He exposed to intense laser fields by the multiconfiguration time-dependent Hartree-Fock method2018

    • Author(s)
      Erik Loetstedt, Tamas Szidarovszky, Farhad H. M. Faisal, Tsuyoshi Kato, and Kaoru Yamanouchi
    • Organizer
      Annual meeting of the Japan Society for Molecular Science
    • Related Report
      2018 Research-status Report
  • [Presentation] Excited-state populations in laser-driven He by the multiconfiguration time-dependent Hartree-Fock method2018

    • Author(s)
      Erik Loetstedt, Tamas Szidarovszky, Farhad H. M. Faisal, Tsuyoshi Kato, and Kaoru Yamanouchi
    • Organizer
      International Symposium on Ultrafast Intense Laser Science 2018
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Presentation] Laser-driven dynamics of H2+ by a time-dependent multiconfiguration method2018

    • Author(s)
      Erik Loetstedt, Tsuyoshi Kato, and Kaoru Yamanouchi
    • Organizer
      3rd ETH Zurich-UTokyo Strategic Partnership Symposium
    • Related Report
      2018 Research-status Report
    • Int'l Joint Research
  • [Remarks] Web page of Yamanouchi laboratory

    • URL

      http://www.yamanouchi-lab.org/e/index.html

    • Related Report
      2021 Annual Research Report
  • [Remarks] Webpage of the Yamanouchi lab

    • URL

      http://www.yamanouchi-lab.org/index.html

    • Related Report
      2020 Research-status Report 2018 Research-status Report
  • [Remarks] Webpage of Yamanouchi lab

    • URL

      http://www.yamanouchi-lab.org/

    • Related Report
      2019 Research-status Report

URL: 

Published: 2018-04-23   Modified: 2023-01-30  

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