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First principles investigation on optical-control of electronic structure

Research Project

Project/Area Number 20K14382
Research Category

Grant-in-Aid for Early-Career Scientists

Allocation TypeMulti-year Fund
Review Section Basic Section 13020:Semiconductors, optical properties of condensed matter and atomic physics-related
Research InstitutionUniversity of Tsukuba

Principal Investigator

Sato Shunsuke  筑波大学, 計算科学研究センター, 准教授 (90855462)

Project Period (FY) 2020-04-01 – 2024-03-31
Project Status Completed (Fiscal Year 2023)
Budget Amount *help
¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
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: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000)
Fiscal Year 2020: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Keywords超高速現象 / アト秒物理 / 非線形光学 / 第一原理計算 / 超高速現 / 光物性 / 時間依存密度汎関数理論
Outline of Research at the Start

本研究課題では、高強度フェムト秒レーザーを照射した際の固体中の非平衡電子ダイナミクスを第一原理計算によりシミュレーションし、電子が光の衣を纏った光ドレスト状態の形成に伴うバンド構造の変化を理論的に解析する。第一原理計算から電子ダイナミクスに関する微視的な情報を引き出すことにより、光が誘起する物質の電子構造変化の微視的起源を解明し、光によって物質の電子構造を制御するための微視的理論を構築する。さらに、光による電子構造制御理論を発展・応用することで、光によって物質の輸送特性や光学特性を制御する方法を探求し、新奇な光物性制御手法の提案を行う。

Outline of Final Research Achievements

In this study, to achieve flexible control of electronic states using light, we analyzed the nonequilibrium and nonlinear dynamics of electrons driven by light in materials through first-principles electronic calculations based on time-dependent density functional theory and quantum dynamics calculations based on the quantum master equation. As a result, we found that under high-intensity light, the optical and transport properties of materials change at ultrafast speeds, and we elucidated the microscopic physical processes behind these property changes, such as changes in electronic states and occupancy effects.

Academic Significance and Societal Importance of the Research Achievements

本研究は、光による電子状態の制御を目指し、時間依存密度汎関数理論と量子ダイナミクス計算を用いて電子の非平衡・非線形ダイナミクスを解析した。学術的意義として、超高速ダイナミクスや微視的物理過程の解明に貢献し、理論物理学と材料科学の進展に寄与する。社会的意義としては、次世代デバイスやエネルギー変換技術、新材料の開発における革新を促進する。これにより、再生可能エネルギーの利用拡大や高性能デバイスの実現が期待される。

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

    (50 results)

All 2024 2023 2022 2021 2020 Other

All Int'l Joint Research (9 results) Journal Article (23 results) (of which Int'l Joint Research: 19 results,  Peer Reviewed: 23 results,  Open Access: 16 results) Presentation (18 results) (of which Int'l Joint Research: 8 results,  Invited: 10 results)

  • [Int'l Joint Research] マックスプランク物質構造ダイナミクス研究所(ドイツ)

    • Related Report
      2023 Annual Research Report
  • [Int'l Joint Research] チューリッヒ工科大(スイス)

    • Related Report
      2023 Annual Research Report
  • [Int'l Joint Research] ミラノ工科大(イタリア)

    • Related Report
      2023 Annual Research Report
  • [Int'l Joint Research] Max-Planck研究所(ドイツ)

    • Related Report
      2021 Research-status Report
  • [Int'l Joint Research] チューリッヒ工科大学(スイス)

    • Related Report
      2021 Research-status Report
  • [Int'l Joint Research] ミラノ工科大学(イタリア)

    • Related Report
      2021 Research-status Report
  • [Int'l Joint Research] マックスプランク研究所(ドイツ)

    • Related Report
      2020 Research-status Report
  • [Int'l Joint Research] ミラノ工科大(イタリア)

    • Related Report
      2020 Research-status Report
  • [Int'l Joint Research] チューリッヒ工科大(スイス)

    • Related Report
      2020 Research-status Report
  • [Journal Article] Enhancement of high-order harmonic generation in graphene by mid-infrared and terahertz fields2024

    • Author(s)
      Mao Wenwen、Rubio Angel、Sato Shunsuke A.
    • Journal Title

      Physical Review B

      Volume: 109 Issue: 4 Pages: 045421-045421

    • DOI

      10.1103/physrevb.109.045421

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Frequency-resolved Microscopic Current Density Analysis of Linear and Nonlinear Optical Phenomena in Solids2023

    • Author(s)
      Sato Shunsuke A.
    • Journal Title

      Journal of the Physical Society of Japan

      Volume: 92 Issue: 9 Pages: 094401-094401

    • DOI

      10.7566/jpsj.92.094401

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Optimizing Floquet engineering for non-equilibrium steady states with gradient-based methods2023

    • Author(s)
      Castro Alberto、Sato Shunsuke
    • Journal Title

      SciPost Physics

      Volume: 15 Issue: 1 Pages: 029-029

    • DOI

      10.21468/scipostphys.15.1.029

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Floquet-Bloch resonances in near-petahertz electroabsorption spectroscopy of SiO22023

    • Author(s)
      Volkov M.、Sato S. A.、Niedermayr A.、Rubio A.、Gallmann L.、Keller U.
    • Journal Title

      Physical Review B

      Volume: 107 Issue: 18 Pages: 184304-184304

    • DOI

      10.1103/physrevb.107.184304

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Ultrafast electron localization and screening in a transition metal dichalcogenide2023

    • Author(s)
      Schumacher Z.、Sato S. A.、Neb S.、Niedermayr A.、Gallmann L.、Rubio A.、Keller U.
    • Journal Title

      Proceedings of the National Academy of Sciences

      Volume: 120 Issue: 15

    • DOI

      10.1073/pnas.2221725120

    • Related Report
      2023 Annual Research Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Simulating Terahertz Field-Induced Ferroelectricity in Quantum Paraelectric SrTiO32022

    • Author(s)
      Shin Dongbin、Latini Simone、Schafer Christian、Sato Shunsuke A.、Baldini Edoardo、De Giovannini Umberto、Hubener Hannes、Rubio Angel
    • Journal Title

      Physical Review Letters

      Volume: 129 Issue: 16

    • DOI

      10.1103/physrevlett.129.167401

    • Related Report
      2022 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Charge transfer in ultrafast isomerization of acetylene ions2022

    • Author(s)
      Yu Wan-Dong、Liang Hao、Gao Cong-Zhang、Sato Shunsuke A.、Wei Bao-Ren、Castro Alberto、Rubio Angel、Peng Liang-You
    • Journal Title

      Physical Review A

      Volume: 106 Issue: 3

    • DOI

      10.1103/physreva.106.033111

    • Related Report
      2022 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Terahertz-induced high-order harmonic generation and nonlinear charge transport in graphene2022

    • Author(s)
      Mao Wenwen、Rubio Angel、Sato Shunsuke A.
    • Journal Title

      Physical Review B

      Volume: 106 Issue: 2 Pages: 024313-024313

    • DOI

      10.1103/physrevb.106.024313

    • Related Report
      2022 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Few-Femtosecond Dynamics of Free-Free Opacity in Optically Heated Metals2022

    • Author(s)
      Niedermayr A.、Volkov M.、Sato S. A.、Hartmann N.、Schumacher Z.、Neb S.、Rubio A.、Gallmann L.、Keller U.
    • Journal Title

      Physical Review X

      Volume: 12 Issue: 2

    • DOI

      10.1103/physrevx.12.021045

    • Related Report
      2022 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] First-principles calculations for transient absorption of laser-excited magnetic materials2022

    • Author(s)
      Sato Shunsuke A
    • Journal Title

      Electronic Structure

      Volume: 4 Issue: 1 Pages: 014007-014007

    • DOI

      10.1088/2516-1075/ac52df

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] First-principles modelling for time-resolved ARPES under different pump-probe conditions2022

    • Author(s)
      Umberto De Giovannini, Shunsuke A.Sato, Hannes Hubener, Angel Rubio
    • Journal Title

      Journal of Electron Spectroscopy and Related Phenomena

      Volume: 254 Pages: 147152-147152

    • DOI

      10.1016/j.elspec.2021.147152

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Two-step Brillouin zone sampling for efficient computation of electron dynamics in solids2021

    • Author(s)
      Shunsuke A. Sato
    • Journal Title

      Journal of Physics: Condensed Matter

      Volume: 34 Issue: 9 Pages: 095903-095903

    • DOI

      10.1088/1361-648x/ac3f00

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Open Access
  • [Journal Article] Conditional Wave Function Theory: A Unified Treatment of Molecular Structure and Nonadiabatic Dynamics2021

    • Author(s)
      Guillermo Albareda, Kevin Lively, Shunsuke A. Sato, Aaron Kelly, Angel Rubio
    • Journal Title

      Journal of Chemical Theory and Computation

      Volume: 17 Issue: 12 Pages: 7321-7340

    • DOI

      10.1021/acs.jctc.1c00772

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Quantum paraelectric phase of SrTiO3 from first principles2021

    • Author(s)
      Dongbin Shin, Simone Latini, Christian Schafer, Shunsuke A. Sato, Umberto De Giovannini, Hannes Hubener, Angel Rubio
    • Journal Title

      Physical Review B

      Volume: 104 Issue: 6

    • DOI

      10.1103/physrevb.104.l060103

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] The ferroelectric photo ground state of SrTiO3: Cavity materials engineering2021

    • Author(s)
      Simone Latini, Dongbin Shin, Shunsuke A. Sato, Christian Schafer, Umberto De Giovannini, Hannes Hubener, Angel Rubio
    • Journal Title

      Proceedings of the National Academy of Sciences

      Volume: 118 Issue: 31 Pages: 1-5

    • DOI

      10.1073/pnas.2105618118

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Nonlinear electric conductivity and THz-induced charge transport in graphene2021

    • Author(s)
      Shunsuke A. Sato, Angel Rubio
    • Journal Title

      New Journal of Physics

      Volume: 23 Issue: 6 Pages: 063047-063047

    • DOI

      10.1088/1367-2630/ac03d0

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Survival of Floquet-Bloch States in the Presence of Scattering2021

    • Author(s)
      Sven Aeschlimann, Shunsuke A. Sato, Razvan Krause, Mariana Chavez-Cervantes, Umberto De Giovannini, Hannes Hubener, Stiven Forti, Camilla Coletti, Kerstin Hanff, Kai Rossnagel, Angel Rubio, Isabella Gierz
    • Journal Title

      Nano Letters

      Volume: 21 Issue: 12 Pages: 5028-5035

    • DOI

      10.1021/acs.nanolett.1c00801

    • Related Report
      2021 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] First-principles calculations for attosecond electron dynamics in solids2021

    • Author(s)
      Shunsuke A. Sato
    • Journal Title

      Computational Materials Science

      Volume: 194 Pages: 110274-110274

    • DOI

      10.1016/j.commatsci.2020.110274

    • Related Report
      2021 Research-status Report 2020 Research-status Report
    • Peer Reviewed
  • [Journal Article] Simulating Vibronic Spectra without Born?Oppenheimer Surfaces2021

    • Author(s)
      Lively Kevin、Albareda Guillermo、Sato Shunsuke A.、Kelly Aaron、Rubio Angel
    • Journal Title

      The Journal of Physical Chemistry Letters

      Volume: 12 Issue: 12 Pages: 3074-3081

    • DOI

      10.1021/acs.jpclett.1c00073

    • Related Report
      2020 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] Single and double charge transfer in the Ne2++He collision within time-dependent density-functional theory2021

    • Author(s)
      Yu Wandong、Gao Cong-Zhang、Sato Shunsuke A.、Castro Alberto、Rubio Angel、Wei Baoren
    • Journal Title

      Physical Review A

      Volume: 103 Issue: 3 Pages: 032816-032816

    • DOI

      10.1103/physreva.103.032816

    • Related Report
      2020 Research-status Report
    • Peer Reviewed / Int'l Joint Research
  • [Journal Article] High-order harmonic generation in graphene: Nonlinear coupling of intraband and interband transitions2021

    • Author(s)
      Sato Shunsuke A.、Hirori Hideki、Sanari Yasuyuki、Kanemitsu Yoshihiko、Rubio Angel
    • Journal Title

      Physical Review B

      Volume: 103 Issue: 4

    • DOI

      10.1103/physrevb.103.l041408

    • Related Report
      2020 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Floquet states in dissipative open quantum systems2020

    • Author(s)
      Sato S A、De Giovannini U、Aeschlimann S、Gierz I、H?bener H、Rubio A
    • Journal Title

      Journal of Physics B: Atomic, Molecular and Optical Physics

      Volume: 53 Issue: 22 Pages: 225601-225601

    • DOI

      10.1088/1361-6455/abb127

    • Related Report
      2020 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Journal Article] Role of electron scattering on the high-order harmonic generation from solids2020

    • Author(s)
      Wang Chang-Ming、Tancogne-Dejean Nicolas、Altarelli Massimo、Rubio Angel、Sato Shunsuke A.
    • Journal Title

      Physical Review Research

      Volume: 2 Issue: 3 Pages: 033333-033333

    • DOI

      10.1103/physrevresearch.2.033333

    • Related Report
      2020 Research-status Report
    • Peer Reviewed / Open Access / Int'l Joint Research
  • [Presentation] First-principles electron dynamics simulations for light-induced electron dynamics in solids2024

    • Author(s)
      Shunsuke A. Sato
    • Organizer
      Optica High-brightness Congress 2024
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Limitationsof time-dependentmean-fieldapproximationstosecond-ordernonlinearopticalphenomena2024

    • Author(s)
      Shunsuke A. Sato
    • Organizer
      Second Workshop on Fundamentals in Density Functional Theory (DFT2024)
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Ab initio simulations of attosecond transient spectroscopy using time-dependent density functional theory2023

    • Author(s)
      Shunsuke A. Sato
    • Organizer
      Atto2Nano: modeling ultrafast dynamics across time-scales in condensed matter
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] Ab-initio computation for attosecond electron dynamics in solids2023

    • Author(s)
      Shunsuke A. Sato
    • Organizer
      the XXXIII International Conference on Photonic, Electronic and Atomic Collisions (ICPEAC 2023)
    • Related Report
      2023 Annual Research Report
    • Int'l Joint Research / Invited
  • [Presentation] 実験と理論の比較から考察する固体高次高調波発生2023

    • Author(s)
      佐藤駿丞
    • Organizer
      日本物理学会
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] 固体中の光駆動非平衡電子ダイナミクスの第一原理計算2023

    • Author(s)
      佐藤駿丞
    • Organizer
      非平衡固体物性の最前線
    • Related Report
      2023 Annual Research Report
    • Invited
  • [Presentation] 強レーザー電場下におけるアト秒電子ダイナミクスの第一原理的解析2023

    • Author(s)
      佐藤駿丞
    • Organizer
      第70回応用物理学会春季学術講演会
    • Related Report
      2022 Research-status Report
    • Invited
  • [Presentation] 光誘起非平衡電子ダイナミクスの第一原理計算2023

    • Author(s)
      佐藤駿丞
    • Organizer
      日本物理学会2023年春季大会
    • Related Report
      2022 Research-status Report
  • [Presentation] Application of real-time TDDFT simulation to nonlinear and nonequilibrium electron dynamics in matter2022

    • Author(s)
      Shunsuke A. Sato
    • Organizer
      Fundamentals in density functional theory (DFT2022)
    • Related Report
      2022 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] Application of TDDFT to recent attosecond experiments2022

    • Author(s)
      Shunsuke A. Sato
    • Organizer
      9th Time-Dependent Density-Functional Theory: Prospects and Applications
    • Related Report
      2022 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] レーザー励起された磁性体の過渡光学応答第一原理計算2022

    • Author(s)
      佐藤駿丞
    • Organizer
      日本物理学会第77回年次大会
    • Related Report
      2021 Research-status Report
  • [Presentation] Theoretical study on nonlinear transport in graphene under optical-driving and dissipation2022

    • Author(s)
      Shunsuke Sato
    • Organizer
      日本物理学会第77回年次大会
    • Related Report
      2021 Research-status Report
  • [Presentation] Theoretical study on attosecond electron dynamics in solids2021

    • Author(s)
      Shunsuke A. Sato
    • Organizer
      2021 P-COE Workshop
    • Related Report
      2021 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] 固体MgF2におけるアト秒励起子ダイナミクスの理論的解析2021

    • Author(s)
      佐藤駿丞, Matteo Lucchini, Giacinto D. Lucarelli, Bruno Moio, Gian Luca Dolso, Giacomo Inzani, Rocio Borrego-Varillas, Fabio Frassetto, Luca Poletto, Hannes Hubener, Umberto De Giovannini, Mauro Nisoli, Angel Rubio
    • Organizer
      日本物理学会第2021年秋季大会
    • Related Report
      2021 Research-status Report
  • [Presentation] Real space and real time electron dynamics simulations for attosecond physics in solids2021

    • Author(s)
      Shunsuke A. Sato
    • Organizer
      APS March Meeting 2021
    • Related Report
      2020 Research-status Report
    • Int'l Joint Research / Invited
  • [Presentation] グラフェンにおける光誘起異常Hall効果の理論的研究2020

    • Author(s)
      佐藤駿丞
    • Organizer
      日本物理学会
    • Related Report
      2020 Research-status Report
  • [Presentation] 固体におけるアト秒電子ダイナミクスの理論的研究2020

    • Author(s)
      佐藤駿丞
    • Organizer
      日本物理学会
    • Related Report
      2020 Research-status Report
  • [Presentation] グラフェンにおける高次高調波発生の理論的解析2020

    • Author(s)
      佐藤駿丞
    • 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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