Development of ab-initio simulation methods for molecules in an intense laser field

• Project/Area Number: 23656043
• Research Category: Grant-in-Aid for Challenging Exploratory Research
• Allocation Type: Multi-year Fund
• Research Field: Applied optics/Quantum optical engineering
• Research Institution: The University of Tokyo
• Principal Investigator: ISHIKAWA Kenichi 東京大学, 工学(系)研究科(研究院), 教授 (70344025)
• Co-Investigator(Kenkyū-buntansha): SATO Takeshi 東京大学, 工学系研究科, 特任助教 (30507091)
• Project Period (FY): 2011 – 2013
• Project Status: Completed (Fiscal Year 2013)
• Budget Amount: ¥3,250,000 (Direct Cost: ¥2,500,000、Indirect Cost: ¥750,000); Fiscal Year 2013: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000); Fiscal Year 2012: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000); Fiscal Year 2011: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
• Keywords: アト秒科学 / 高強度場現象 / 量子化学

Research Abstract

We see remarkable progress in attosecond technology that uses ultrashort intense laser pulses to observe and manipulate electronic motion in atoms and molecules. Especially, multi-electron and electron correlation effects are attracting increasing interest.
We have studied single-photon ionization of an excited He atom by an attosecond XUV pulse, using the exact time-dependent Schrodinger equation simulations. We have discovered "knock-up" phenomena where the outgoing inner electron collides with the outer electron.
Further, we have developed a new ab-initio method to simulate multi-electron dynamics in an intense laser field. This method, called the time-dependent complete-active-space self-consistent-field (TD-CASSCF) method, introduces the concept of core and active orbital subspaces, allowing compact yet accurate representation of many-electron dynamics. This method will open a way to the first-principles theoretical study of realistic atoms and molecules in intense laser fields.

Research Products

• [Journal Article] Time-dependent complete-active-space self-consistent field method for multielectron dynamics in intense laser fields (2013)
  • Author(s): T. Sato and K. L. Ishikawa
  • Journal Title: Phys. Rev. A Volume: 88 Issue: 2 Pages: 23402-23402
  • DOI: 10.1103/physreva.88.023402
  • Peer Reviewed
• [Journal Article] Photoelectron angular distribution and phase in two-photon single ionization of H and He by a femtosecond and attosecond extreme-ultraviolet pulse (2013)
  • Author(s): K. L. Ishikawa and K. Ueda
  • Journal Title: Appl. Sci Volume: 3 Issue: 1 Pages: 189-213
  • DOI: 10.3390/app3010189
  • Peer Reviewed
• [Journal Article] Photoelectron Angular Distribution for Two-Photon Ionization of Helium by Ultrashort Extreme Ultraviolet Free Electron Laser Pulses (2013)
  • Author(s): R. Ma, K. Motomura, K.L. Ishikawa, S. Mondal, H. Fukuzawa, A. Yamada, K. Ueda, K. Nagaya, S. Yase, Y. Mizogichi, M. Yao, A. Rouzée, A. Hundermark, M.J.J. Vrakking, P. Johnsson, M. Nagasono, K. Tono, T. Togashi, Y. Senba, H. Ohashi , M. Yabashi, and T. Ishikawa
  • Journal Title: J. Phys. B: At. Mol. Opt. Phys. Volume: 46 Issue: 16 Pages: 164018-164018
  • DOI: 10.1088/0953-4075/46/16/164018
  • Peer Reviewed
• [Journal Article] Attosecond cascades and time delays in one-electron photoionization (2012)
  • Author(s): S. Sukiasyan, K. L. Ishikawa, and M. Ivanov
  • Journal Title: Phys. Rev. A Volume: 86 Issue: 3 Pages: 33423-33423
  • DOI: 10.1103/physreva.86.033423
  • Peer Reviewed
• [Journal Article] Doubly differential diffraction at a time grating in above-thresholdionization : Intracycle and intercycle interferences (2012)
  • Author(s): D.G.Arbo, K.L.Ishikawa, et al
  • Journal Title: Nuclear Instruments and Methods in Physics ResearchB Volume: 279 Pages: 24-30
  • DOI: 10.1016/j.nimb.2011.10.030
  • Peer Reviewed
• [Journal Article] Competition of Resonant and Nonresonant Paths in Resonance-Enhanced Two-Photon Single Ionization of He by an Ultrashort Extreme-Ultraviolet Pulse (2012)
  • Author(s): K.L.Ishikawa, K.Ueda
  • Journal Title: Physical Review Letters Volume: 108 Issue: 3 Pages: 33003-33003
  • DOI: 10.1103/physrevlett.108.033003
  • Peer Reviewed
• [Journal Article] Amplitude and Phase Reconstruction of Electron Wave Packets for Probing Ultrafast Photoionization Dynamics (2012)
  • Author(s): Kyung Taec Kim, K.L.Ishikawa, et al
  • Journal Title: Physical Review Letters Volume: 108 Issue: 9 Pages: 93001-93001
  • DOI: 10.1103/physrevlett.108.093001
  • Peer Reviewed
• [Journal Article] second-order autocorrelation of XUV FEL pulses via time resolved two-photon single ionization of He (2011)
  • Author(s): R.Moshammer, M.Yao, 他30名
  • Journal Title: OPTICS EXPRESS Volume: 19 Issue: 22 Pages: 21698-21706
  • DOI: 10.1364/oe.19.021698
  • Peer Reviewed
• [Presentation] Multielectron Dynamics in Intense Laser Fields (2014)
  • Author(s): K. L. Ishikawa
  • Organizer: International Workshop on Theory for Attosecond Quantum Dynamics (IWTAQD) 10, The University of Electro-Communications
  • Place of Presentation: Tokyo, Japan
  • Year and Date: 2014-01-24
  • Invited
• [Presentation] 強光子場によるレア・イベ ント制御に向けた, 多電子ダイナミクスの第一原理計算 (2014)
  • Author(s): 石川顕一
  • Organizer: 日本物理学会第69回年次大会
  • Place of Presentation: 東海大学湘南キャンパス, 神奈川県平塚市
  • Invited
• [Presentation] 強レーザー場中の多電子ダイナミクス : 一般的な時間依存多配置理論 (2014)
  • Author(s): 佐藤健, 石川顕一
  • Organizer: 第61回応用物理学会春季学術講演会
  • Place of Presentation: 青山学院大学相模原キャンパス, 神奈川県相模原市
• [Presentation] Multielectron Dynamics in Intense Laser Fields (2014)
  • Author(s): K. L. Ishikawa
  • Organizer: Gordon Research Conference (GRC) on Photoionization and Photodetachment : Probing Electronic and Nuclear Dynamics
  • Place of Presentation: Hotel Galvez, Galveston, TX, USA
  • Invited
• [Presentation] 強レーザー場中の多電子ダイナミクスの第一原理シミュレーション (2014)
  • Author(s): 石川顕一, 佐藤健, 澤田亮人
  • Organizer: レーザー学会学術講演会第34回年次大会シンポジウム : 新しいコンセプトに基づく時短パルスレーザー
  • Place of Presentation: 北九州国際会議場, 福岡県北九州市
  • Invited
• [Presentation] 強レーザー場中の多電子ダイナミクスの第一原理シミュレーション (2014)
  • Author(s): 石川顕一、佐藤健、澤田亮人
  • Organizer: レーザー学会学術講演会第34回年次大会シンポジウム: 新しいコンセプトに基づく時短パルスレーザー
  • Place of Presentation: 北九州国際会議場、福岡県北九州市
  • Invited
• [Presentation] Multielectron Dynamics in Intense Laser Fields (2014)
  • Author(s): K. L. Ishikawa
  • Organizer: International Workshop on Theory for Attosecond Quantum Dynamics (IWTAQD) 10
  • Place of Presentation: The University of Electro-Communications, Tokyo, Japan
  • Invited
• [Presentation] Multielectron Dynamics in Intense Laser Fields (2014)
  • Author(s): K. L. Ishikawa
  • Organizer: Gordon Research Conference (GRC) on Photoionization and Photodetachment: Probing Electronic and Nuclear Dynamics
  • Place of Presentation: Hotel Galvez, Galveston, TX, USA
  • Invited
• [Presentation] 強レーザー場中の多電子ダイナミクス: 一般的な時間依存多配置理論 (2014)
  • Author(s): 佐藤健、石川顕一
  • Organizer: 第61回応用物理学会春季学術講演会
  • Place of Presentation: 青山学院大学相模原キャンパス、神奈川県相模原市
• [Presentation] 強光子場によるレア・イベント制御に向けた、多電子ダイナミクスの第一原理計算 (2014)
  • Author(s): 石川顕一
  • Organizer: 日本物理学会第69回年次大会
  • Place of Presentation: 東海大学湘南キャンパス、神奈川県平塚市
  • Invited
• [Presentation] Time-dependent complete-active-space self-consistent-field method for multielectron dynamics in intense laser fields (2013)
  • Author(s): T. Sato
  • Organizer: International Workshop on Theory for Attosecond Quantum Dynamics (IWTAQD) 9
  • Place of Presentation: University of Electro-Communication, Tokyo, Japan
  • Year and Date: 2013-06-20
  • Invited
• [Presentation] Multielectron dynamics in intense laser fields : TD-CASSCF and TD-APSG approaches (2013)
  • Author(s): Takeshi Sato and Kenichi L. Ishikawa
  • Organizer: International workshop on theory for attosecond quantum dynamics (IWTAQD) 7
  • Place of Presentation: Univ. of Electro-Communications, Chofu, Japan
  • Year and Date: 2013-01-31
  • Invited
• [Presentation] 高強度超短パルスレーザー場中の多電子ダイナミクス (2013)
  • Author(s): 石川顕一
  • Organizer: HPCI戦略プログラム分野2x分野5異分野交流研究会
  • Place of Presentation: 自然科学研究機構分子科学研究所, 愛知県岡崎市
  • Invited
• [Presentation] 強レーザー場中の多電子ダイナミクスの第一原理シミュレーション (2013)
  • Author(s): 石川顕一
  • Organizer: 新しい光科学の創成とナノ情報デバイスへの展開研究会
  • Place of Presentation: 東北大学ナノスピン実験施設, 仙台市, 宮城県
  • Invited
• [Presentation] 強レーザー場中の多電子ダイナミクス : TD-CASSCF 法 (2013)
  • Author(s): 佐藤健, 石川顕一
  • Organizer: 第7回分子科学討論会(理論・計算)
  • Place of Presentation: 京都テルサ, 京都府
• [Presentation] 強レーザー場中の多電子ダイナミクス : 時間依存 CASSCF 法 (2013)
  • Author(s): 佐藤健, 石川顕一
  • Organizer: 第74回応用物理学会秋季学術講演会(4.4 超高㏿高強度レーザー)
  • Place of Presentation: 同志社大学京田辺キャンパス, 京都府
• [Presentation] Time-dependent complete-active- space self-consistent field method for multielectron dynamics in intense laser fields (2013)
  • Author(s): T. Sato, K.L. Ishikawa
  • Organizer: 4th International Conference on Attosecond Physics (ATTO2013)
  • Place of Presentation: Paris, France
• [Presentation] Time-Dependent Complete Active-Space Self- Consistent Field Method for Multielectron Dynamics in Intense Laser Fields (2013)
  • Author(s): T. Sato and K. L. Ishikawa
  • Organizer: The 10th Conference on Lasers and Electro-Optics Pacific Rim (CLEO-PR) 2013
  • Place of Presentation: Kyoto International Conference Center, Kyoto, Japan
• [Presentation] Time-dependent complete-active-space self-consistent field method for multielectron dynamics in intense laser fields (2013)
  • Author(s): T. Sato and K.L. Ishikawa
  • Organizer: 11th European Conference on Atoms, Molecules and Photons 2013 (ECAMP11)
  • Place of Presentation: Aarhus University, Aarhus, Denmark
• [Presentation] 強レーザー場中の多電子ダイナミクス: 時間依存 CASSCF 法 (2013)
  • Author(s): 佐藤健、石川顕一
  • Organizer: 第74回応用物理学会秋季学術講演会
  • Place of Presentation: 同志社大学京田辺キャンパス、京都府
• [Presentation] 強レーザー場中の多電子ダイナミクス: TD-CASSCF 法 (2013)
  • Author(s): 佐藤健、石川顕一
  • Organizer: 第7回分子科学討論会
  • Place of Presentation: 京都テルサ、京都府
• [Presentation] 強レーザー場中の多電子ダイナミクスの第一原理シミュレーション (2013)
  • Author(s): 石川顕一
  • Organizer: 「新しい光科学の創成とナノ情報デバイスへの展開」研究会
  • Place of Presentation: 東北大学ナノスピン実験施設、仙台市、宮城県
• [Presentation] 高強度超短パルスレーザー場中の多電子ダイナミクス (2013)
  • Author(s): 石川顕一
  • Organizer: HPCI戦略プログラム分野2ｘ分野5異分野交流研究会
  • Place of Presentation: 自然科学研究機構分子科学研究所、愛知県岡崎市
  • Invited
• [Presentation] Attosecond dynamics of inner-shell ionization of an excited helium atom (2012)
  • Author(s): K. L. Ishikawa, S. Sukiasyan, and M. Ivanov
  • Organizer: International workshop on theory for attosecond quantum dynamics (IWTAQD) 6
  • Place of Presentation: Univ. of Electro-Communications, Chofu, Japan
  • Year and Date: 2012-12-07
  • Invited
• [Presentation] Multiconfigulational wavefunction approaches to electron dynamics in intense laser fields (2012)
  • Author(s): Takeshi Sato and Kenichi L. Ishikawa
  • Organizer: International workshop on theory for attosecond quantum dynamics (IWTAQD) 5
  • Place of Presentation: Univ. of Electro-Communications, Chofu, Japan
  • Year and Date: 2012-07-05
  • Invited
• [Presentation] 超短パルス極端紫外光によるヘリウム原子のイオン化 (2012)
  • Author(s): 石川顕一
  • Organizer: 超高㏿光エレクトロニクス時限研究専門委員会第3回研究会
  • Place of Presentation: 東京大学物性研究所(柏キャンパス), 千葉県
  • Year and Date: 2012-03-19
  • Invited
• [Presentation] 超短パルス極端紫外光によるヘリウムの2光子電離における共鳴パスと非共鳴パスの競合 (2012)
  • Author(s): 石川顕一, 上田潔
  • Organizer: 第59回応用物理学関係連合講演会
  • Place of Presentation: 早稲田大学早稲田キャンパス, 東京都
  • Year and Date: 2012-03-17
• [Presentation] 強レーザー場中の多電子ダイナミクス : 時間依存GVB法 (2012)
  • Author(s): 佐藤健, 石川顕一
  • Organizer: 第59回応用物理学関係連合講演会
  • Place of Presentation: 早稲田大学早稲田キャンパス, 東京都
  • Year and Date: 2012-03-17
• [Presentation] Ionization of He by ultrashort extreme ultraviolet pulses (2012)
  • Author(s): K. L. Ishikawa
  • Organizer: International workshop on theory for attosecond quantum dynamics (IWTAQD) 4
  • Place of Presentation: Univ. of Electro-Communications, Chofu, Japan
  • Year and Date: 2012-02-03
  • Invited
• [Presentation] Multi- electron dynamics in intense laser fields : Simple multi- configurational time- dependent approaches (2012)
  • Author(s): Takeshi Sato
  • Organizer: International workshop on theory for attosecond quantum dynamics (IWTAQD) 4
  • Place of Presentation: Univ. of Electro-Communications, Chofu, Japan
  • Year and Date: 2012-02-03
  • Invited
• [Presentation] 超短パルス極端紫外光によるヘリウムの2光子電離 (2012)
  • Author(s): 石川顕一, 上田潔
  • Organizer: レーザー学会学術講演会第32回年次大会
  • Place of Presentation: TKP仙台カンフェレンスセンター, 宮城県
  • Year and Date: 2012-01-31
• [Presentation] Competition of Resonant and Nonresonant Paths in Resonance-Enhanced Two-Photon Ionization of He by a Femtosecond Extreme-Ultraviolet Pulse (2012)
  • Author(s): K. L. Ishikawa and K. Ueda
  • Organizer: 10th Asian International Seminar on Atomic and Molecular Physics (AISAMP10)
  • Place of Presentation: Institute of Atomic and Molecular Sciences, Academia Sinica. Taipei
  • Invited
• [Presentation] Attosecond and femtosecond photoionization dynamics of He (2012)
  • Author(s): K. L. Ishikawa
  • Organizer: 5th Asian Workshop on Generation and Application of Coherent XUV and X-ray Radiation (5th AWXCR) & ISSP International Workshop on Coherent Soft X-ray Sciences, ISSP
  • Place of Presentation: The University of Tokyo, Kashiwa, Japan
  • Invited
• [Presentation] Attosecond and Femtosecond Photoionization Dynamics of He (2012)
  • Author(s): Kenichi L. Ishikawa
  • Organizer: 5th Asian Workshop on Generation and Application of Coherent XUV and X-ray Radiation
  • Place of Presentation: ISSP, The University of Tokyo, Kashiwa, Japan
  • Invited
• [Presentation] Ionization of He by ultrashort extreme ultraviolet pulses (2012)
  • Author(s): Kenichi L. Ishikawa
  • Organizer: International workshop on theory for attosecond quantum dynamics (IWTAQD) 4(招待講演)
  • Place of Presentation: 電気通信大学（東京都）
• [Presentation] 超短パルス極端紫外光によるヘリウムの２光子電離 (2012)
  • Author(s): 石川顕一、上田潔
  • Organizer: レーザー学会学術講演会第32回年次大会
  • Place of Presentation: ＴＫＰ仙台カンファレンスセンター（宮城県）
• [Presentation] 超短パルス極端紫外光によるヘリウムの2光子電離における共鳴パスと非共鳴パスの競合 (2012)
  • Author(s): 石川顕一、上田潔
  • Organizer: 第59回応用物理学関係連合講演会
  • Place of Presentation: 早稲田大学早稲田キャンパス（東京都）
• [Presentation] 強レーザー場中の多電子ダイナミクス: 時間依存GVB法 (2012)
  • Author(s): 佐藤 健、石川顕一
  • Organizer: 第59回応用物理学関係連合講演会
  • Place of Presentation: 早稲田大学早稲田キャンパス（東京都）
• [Presentation] Multi-electron dynamics in intense laser fields: Simple multi-configurational time-dependent approaches (2012)
  • Author(s): Takeshi Sato
  • Organizer: International workshop on theory for attosecond quantum dynamics (IWTAQD) 4(招待講演)
  • Place of Presentation: 電気通信大学（東京都）
• [Presentation] 超短パルス極端紫外光によるヘリウム原子のイオン化 (2012)
  • Author(s): 石川顕一
  • Organizer: 超高速光エレクトロニクス時限研究専門委員会第３回研究会(招待講演)
  • Place of Presentation: 東京大学物性研究所（東京大学柏キャンパス）（千葉県）
• [Presentation] 超短パルス極端紫外光によるヘリウム原子のイオン化 (2011)
  • Author(s): 石川顕一
  • Organizer: レーザー学会第420回研究会 : 短波長光の発生とその応用
  • Place of Presentation: KKRホテル熱海, 静岡県
  • Year and Date: 2011-12-08
  • Invited
• [Presentation] 超短パルス極端紫外光によるヘリウム原子のイオン化 (2011)
  • Author(s): 石川顕一
  • Organizer: ミニシンポ : 第一原理計算科学の最前線
  • Place of Presentation: 東北大学多元物質科学研究所科研棟S棟2階セミナー室, 宮城県
  • Year and Date: 2011-09-30
  • Invited
• [Presentation] 量子化学的手法による強光子場現象の第一原理シミュレーション (2011)
  • Author(s): 佐藤健
  • Organizer: ミニシンポ : 第一原理計算科学の最前線
  • Place of Presentation: 東北大学多元物質科学研究所科研棟S棟2階セミナー室, 宮城県
  • Year and Date: 2011-09-30
  • Invited
• [Presentation] 強光子場中の電子ダイナミクス : 電離過程の時間依存量子化学シミュレーション (2011)
  • Author(s): 佐藤健, 石川顕一
  • Organizer: 第5回分子科学討論会
  • Place of Presentation: 札幌コンベンションセンター, 北海道
  • Year and Date: 2011-09-23
• [Presentation] Competition of sequential and direct paths in two- photon ionization of He (2011)
  • Author(s): K.L. Ishikawa, et al
  • Organizer: XXVII International Conference on Photonic, Electronic and Atomic Collisions, Belfast
  • Place of Presentation: Northern Ireland, UK
• [Presentation] Competition of sequential and direct paths in two- photon ionization of He (2011)
  • Author(s): K.L. Ishikawa, et al
  • Organizer: The 12th International Conference on Multiphoton Processes (ICOMP12)
  • Place of Presentation: Conference Hall, Hokkaido University, Hokkaido, Japan
• [Presentation] Competition of sequential and direct paths in two-photon ionization of He (2011)
  • Author(s): K.L. Ishikawa et al.
  • Organizer: The 12th International Conference on Multiphoton Processes (ICOMP12)
  • Place of Presentation: Conference Hall, Hokkaido University, Hokkaido, Japan
• [Presentation] Competition of sequential and direct paths in two-photon ionization of He (2011)
  • Author(s): K. L. Ishikawa et al.
  • Organizer: XXVII International Conference on Photonic, Electronic and Atomic Collisions
  • Place of Presentation: Belfast, Northern Ireland, UK
• [Presentation] 超短パルス極端紫外光によるヘリウム原子のイオン化 (2011)
  • Author(s): 石川顕一
  • Organizer: ミニシンポ「第一原理計算科学の最前線」(招待講演)
  • Place of Presentation: 東北大学多元物質科学研究所科研棟Ｓ棟２階セミナー室（宮城県）
• [Presentation] 量子化学的手法による強光子場現象の第一原理シミュレーション (2011)
  • Author(s): 佐藤健
  • Organizer: ミニシンポ「第一原理計算科学の最前線」(招待講演)
  • Place of Presentation: 東北大学多元物質科学研究所科研棟Ｓ棟２階セミナー室（宮城県）
• [Presentation] 強光子場中の電子ダイナミクス：電離過程の時間依存量子化学シミュレーション (2011)
  • Author(s): 佐藤 健、石川 顕一
  • Organizer: 第5回分子科学討論会
  • Place of Presentation: 札幌コンベンションセンター（北海道）
• [Presentation] 超短パルス極端紫外光によるヘリウム原子のイオン化 (2011)
  • Author(s): 石川顕一
  • Organizer: （社）レーザー学会第420回研究会 「短波長光の発生とその応用」(招待講演)
  • Place of Presentation: KKRホテル熱海（静岡県）
• [Presentation] Multiconfigurational wavefunction approaches to electron dynamics in intense laser fields
  • Author(s): Takeshi Sato and Kenichi L. Ishikawa
  • Organizer: International workshop on theory for attosecond quantum dynamics (IWTAQD) 5
  • Place of Presentation: Univ. of Electro-Communications, Chofu, Japan
  • Invited
• [Presentation] Attosecond dynamics of inner-shell ionization of an excited helium atom
  • Author(s): Kenichi L. Ishikawa, Suren Sukiasyan, and Misha Ivanov
  • Organizer: International workshop on theory for attosecond quantum dynamics (IWTAQD) 6
  • Place of Presentation: Univ. of Electro-Communications, Chofu, Japan
  • Invited
• [Presentation] Multielectron dynamics in intense laser fields: TD-CASSCF and TD-APSG approaches
  • Author(s): Takeshi Sato and Kenichi L. Ishikawa
  • Organizer: International workshop on theory for attosecond quantum dynamics (IWTAQD) 7
  • Place of Presentation: Univ. of Electro-Communications, Chofu, Japan
  • Invited
• [Remarks]
  • URL: http://ishiken.free.fr
• [Remarks] 論文リスト
  • URL: http://ishiken.free.fr/publication.html
• [Remarks] Kenichi Ishikawa
  • URL: http://ishiken.free.fr