Multielectron dynamics in intense laser fields: time-dependent multiconfiguration wavefunction theory

• Project/Area Number: 26390076
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Optical engineering, Photon science
• Research Institution: The University of Tokyo
• Principal Investigator: Sato Takeshi 東京大学, 大学院工学系研究科(工学部), 特任講師 (30507091)
• Project Period (FY): 2014-04-01 – 2017-03-31
• Project Status: Completed (Fiscal Year 2016)
• Budget Amount: ¥5,070,000 (Direct Cost: ¥3,900,000、Indirect Cost: ¥1,170,000); Fiscal Year 2016: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000); Fiscal Year 2015: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000); Fiscal Year 2014: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
• Keywords: 高強度レーザー / 超高速科学 / 第一原理計算 / 多配置波動関数理論 / 時間依存波動関数理論 / アト秒科学 / 高強度場現象 / 時間依存波動函数理論 / TD-ORMAS / TD-CASSCF / MCTDHF

Outline of Final Research Achievements

The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method exactly describes multielectron dynamics in atoms and molecules. However, the computational cost of MCTDHF method scales exponentially with respect to the number of electrons N, hampering applications to large-scale systems. To solve this problem we have developed the TD-CASSCF method in the previous work. This work further introduces the TD-ORMAS method which can flexibly control the cost/accuracy balance, enabling accurate simulations of multielectron systems which were previously inaccessible. We also developed efficient program code for three-dimensional first-principle Hamiltonian, and succeeded in the accurate calculation of high harmonic spectra of He, Be, Ne atoms and water molecules for the first time.

Research Products

• [Int'l Joint Research] ウィーン工科大学(オーストリア)
• [Journal Article] High-harmonic spectra from time-dependent two-particle reduced-density-matrix theory (2017)
  • Author(s): F. Lackner, I. Bresinova, T. Sato, K. L. Ishikawa, and J. Burgdorfer
  • Journal Title: Physical Review A Volume: 95 Issue: 3
  • DOI: 10.1103/physreva.95.033414
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] Trajectory analysis of high-order-harmonic generation from periodic crystals (2017)
  • Author(s): T. Ikemachi, Y. Shinohara, T. Sato, J. Yumoto, M. Kuwata-Gonokami, and K. L. Ishikawa
  • Journal Title: Physical Review A Volume: 95 Issue: 4 Pages: 043416-043416
  • DOI: 10.1103/physreva.95.043416
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Implementation of the multiconfiguration time-dependent Hartree-Fock method for general molecules on a multi-resolution Cartesian grid (2016)
  • Author(s): R. Sawada, T. Sato, and K. L. Ishikawa
  • Journal Title: Physical Review A Volume: 93 Issue: 2 Pages: 023434-023434
  • DOI: 10.1103/physreva.93.023434
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Time-dependent complete-active-space self-consistent-field method for atoms: Application to high-harmonic generation (2016)
  • Author(s): T. Sato and K. L. Ishikawa
  • Journal Title: Physical Review A Volume: 94 Issue: 2
  • DOI: 10.1103/physreva.94.023405
  • Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
• [Journal Article] 強レーザー場中における多電子ダイナミクスの第一原理シミュレーション (2016)
  • Author(s): 石川顕一, 佐藤健
  • Journal Title: レーザー研究 Volume: 44 Pages: 784-788
  • NAID: 130007957256
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] 強レーザー場中の多電子ダイナミクス：時間依存多配置波動関数理論の基礎 (2016)
  • Author(s): 佐藤健, 石川顕一
  • Journal Title: 分子シミュレーション研究会会誌「アンサンブル」 Volume: 18 Pages: 236-239
  • NAID: 130006191032
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] A Review on Ab Initio Approaches for Multielectron Dynamics (2015)
  • Author(s): K. L. Ishikawa and T. Sato
  • Journal Title: IEEE J. Sel. Topics Quantum Electron. Volume: 21 Pages: 1-1
  • DOI: 10.1109/jstqe.2015.2438827
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] ime-dependent multiconfiguration self-consistent-field method based on occupation restricted multiple active space model for multielectron dynamics in intense laser fields (2015)
  • Author(s): T. Sato and K. L. Ishikawa
  • Journal Title: Phys. Rev. A Volume: 91 Issue: 2
  • DOI: 10.1103/physreva.91.023417
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Propagating two-particle reduced density matrices without wavefunctions (2015)
  • Author(s): F. Lackner, I. Břesinová, T. Sato, K. L. Ishikawa, and J. Burgdörfer
  • Journal Title: Phys. Rev. A Volume: 91 Issue: 2
  • DOI: 10.1103/physreva.91.023412
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] The structure of approximate two electron wavefunction in intense laser driven ionization dynamics (2014)
  • Author(s): T. Sato and K. L. Ishikawa
  • Journal Title: J. Phys. B Volume: 47 Issue: 20 Pages: 204031-204031
  • DOI: 10.1088/0953-4075/47/20/204031
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Ryohto Sawada, Takeshi Sato, and Kenichi L. Ishikawa (2014)
  • Author(s): Ryohto Sawada, Takeshi Sato, and Kenichi L. Ishikawa
  • Journal Title: Physical Review A Volume: 90 Issue: 2 Pages: 023404-023404
  • DOI: 10.1103/physreva.90.023404
  • Peer Reviewed / Acknowledgement Compliant
• [Presentation] Time-dependent ab initio wavefunction methods for multielectron dynamics of atoms and molecules in intense laser fields (2017)
  • Author(s): Takeshi Sato
  • Organizer: 77th Okazaki Conference Series: International Symposium on Ultrafast Dynamics in Molecular and Material Sciences
  • Place of Presentation: Okazaki conference center, Okazaki, Japan
  • Year and Date: 2017-03-05
  • Int'l Joint Research / Invited
• [Presentation] Development and applica/ons of /me-dependent ab ini&o wavefunc/on methods for intense-laser driven mul/electron dynamics of atoms and molecule (2017)
  • Author(s): Takeshi Sato
  • Organizer: CJK-WTCC-III
  • Place of Presentation: KAIST, Daejeon, Korea
  • Year and Date: 2017-01-10
  • Int'l Joint Research / Invited
• [Presentation] Implementation and applications of time-dependent multiconfiguration methods for laser-driven multielectron dynamics of atoms (2016)
  • Author(s): Takeshi Sato and Kenichi L. Ishikawa
  • Organizer: International Conference on Ultrafast Phenomena 2016
  • Place of Presentation: Santa Fe, New Mexico, USA
  • Year and Date: 2016-07-17
  • Int'l Joint Research
• [Presentation] 非対称な系へのMulti-resolution MCTDHFの適用 2 (2016)
  • Author(s): 澤田亮人、佐藤健、石川顕一
  • Organizer: 第63回応用物理学会春季学術講演会
  • Place of Presentation: 東工大大岡山キャンパス、東京都目黒区
  • Year and Date: 2016-03-19
• [Presentation] 外部複素スケーリングを用いたコンパクトな強レーザー場第一原理計算 (2016)
  • Author(s): 織茂悠貴、佐藤健、澤田亮人、石川顕一
  • Organizer: 第63回応用物理学会春季学術講演会
  • Place of Presentation: 東工大大岡山キャンパス、東京都目黒区
  • Year and Date: 2016-03-19
• [Presentation] アト秒パルスによるネオン原子のイオン化の第一原理シミュレーション (2016)
  • Author(s): 岩津広大、佐藤健、石川顕一
  • Organizer: 第63回応用物理学会春季学術講演会
  • Place of Presentation: 東工大大岡山キャンパス、東京都目黒区
  • Year and Date: 2016-03-19
• [Presentation] 高強度レーザー場中の多電子ダイナミクス (2016)
  • Author(s): 佐藤健、石川顕一
  • Organizer: 第8回文部科学省「最先端の光の創成を目指したネットワーク研究拠点プログラム」シンポジウム
  • Place of Presentation: 大阪大学銀杏会館、大阪府吹田市
  • Year and Date: 2016-01-28
• [Presentation] 高強度レーザー場中の多電子ダイナミクス (2016)
  • Author(s): 佐藤健、石川顕一
  • Organizer: 電気学会 光・量子デバイス研究会
  • Place of Presentation: 氷見市ふれあいスポーツセンター、富山県氷見市
  • Year and Date: 2016-01-24
• [Presentation] 佐藤健 (2015)
  • Author(s): 多電子ダイナミクスのための 時間依存多電子理論
  • Organizer: 第2回電子状態理論シンポジウム
  • Place of Presentation: 早稲田大学西早稲田キャンパス、東京都新宿区
  • Year and Date: 2015-11-07
  • Invited
• [Presentation] 多電子ダイナミクスのための 時間依存多電子理論 (2015)
  • Author(s): 佐藤健
  • Organizer: 非断熱量子動力学とその周辺
  • Place of Presentation: 東京大学駒場Iキャンパス、東京都目黒区
  • Year and Date: 2015-09-20
  • Invited
• [Presentation] Time-Dependent Occupation Restricted Multiple Active Space Method for Multielectron Dynamics in Intense Laser Fields (2015)
  • Author(s): T. Sato and K. L. Ishikawa
  • Organizer: ICPEAC 2015
  • Place of Presentation: Toledo, Spain
  • Year and Date: 2015-07-22
  • Int'l Joint Research
• [Presentation] 高強度レーザー中の多電子ダイナミクス: 時間依存・多配置自己無撞着場法の原子のための実装 (2015)
  • Author(s): 佐藤健、石川顕一
  • Organizer: 第62回応用物理学会春季学術講演会
  • Place of Presentation: 東海大学（神奈川県・平塚市）
  • Year and Date: 2015-03-14
• [Presentation] 高強度レーザー中の多電子ダイナミクス 時間依存多電子波動関数理論の開発 (2015)
  • Author(s): 佐藤健、石川顕一
  • Organizer: 凝縮系の理論化学
  • Place of Presentation: 琉球大学（沖縄県・西原町）
  • Year and Date: 2015-03-09
  • Invited
• [Presentation] Implementation of TD-MCSCF methods for atoms (2015)
  • Author(s): T. Sato and K. L. Ishikawa
  • Organizer: International workshop on theory for attosecond quantum dynamics (IWTAQD) 12
  • Place of Presentation: 電気通信大学（東京都・調布市）
  • Year and Date: 2015-02-03
  • Invited
• [Presentation] 強レーザー場中の多電子ダイナミクス： TD-CASSCF法の実装. I. 原子 (2014)
  • Author(s): 佐藤健、石川顕一
  • Organizer: 第8回分子科学討論会
  • Place of Presentation: 広島大学（広島県・東広島市）
  • Year and Date: 2014-09-22
• [Presentation] 強レーザー場中の多電子ダイナミクス： 原子のための実装 (2014)
  • Author(s): 佐藤健、石川顕一
  • Organizer: 第75回応用物理学会秋季学術講演会
  • Place of Presentation: 北海道大学（北海道・札幌市）
  • Year and Date: 2014-09-19
• [Presentation] Time-Dependent Multiconfiguration Methods for Multielectron Dynamics in Intense Laser Fields (2014)
  • Author(s): T. Sato and K. L. Ishikawa
  • Organizer: 19th International Conference on Ultrafast Phenomena (UP2014)
  • Place of Presentation: 沖縄コンベンションセンター（沖縄県・宜野湾市）
  • Year and Date: 2014-07-07 – 2014-07-11
• [Presentation] Two electron dynamics in intense laser fields (2014)
  • Author(s): T. Sato
  • Organizer: International workshop on theory for attosecond quantum dynamics (IWTAQD) 11
  • Place of Presentation: 電気通信大学（東京都・調布市）
  • Year and Date: 2014-06-30
  • Invited
• [Presentation] Time-dependent wavefunction theories of atoms and molecules in intense laser fields (2014)
  • Author(s): T. Sato
  • Organizer: ViCoM Young Researchers Meeting 2014
  • Place of Presentation: ウィーン（オーストリア）
  • Year and Date: 2014-04-23
  • Invited
• [Remarks]
  • URL: http://www.atto.t.u-tokyo.ac.jp/