First-principles calculations for femto/atto-second electron dynamics in solids

• Project/Area Number: 23340113
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Mathematical physics/Fundamental condensed matter physics
• Research Institution: University of Tsukuba
• Principal Investigator: YABANA Kazuhiro 筑波大学, 数理物質系, 教授 (70192789)
• Research Collaborator: OTOBE Tomohito 日本原子力研究開発機構, 関西光科学研究所, 研究副主幹 (60421442)
• Project Period (FY): 2011-04-01 – 2015-03-31
• Project Status: Completed (Fiscal Year 2014)
• Budget Amount: ¥19,500,000 (Direct Cost: ¥15,000,000、Indirect Cost: ¥4,500,000); Fiscal Year 2014: ¥3,250,000 (Direct Cost: ¥2,500,000、Indirect Cost: ¥750,000); Fiscal Year 2013: ¥3,250,000 (Direct Cost: ¥2,500,000、Indirect Cost: ¥750,000); Fiscal Year 2012: ¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000); Fiscal Year 2011: ¥9,360,000 (Direct Cost: ¥7,200,000、Indirect Cost: ¥2,160,000)
• Keywords: 時間依存密度汎関数理論 / レーザー科学 / マルチスケールシミュレーション / アト秒科学 / 超高速現象 / フェムト秒レーザー / 非線形光学 / 高強度パルスレーザー / 第一原理計算 / 電子ダイナミクス / 高強度超短パルスレーザー / コヒーレントフォノン / 超並列計算

Outline of Final Research Achievements

We have developed first-principles computational methods to describe interactions between light pulses and materials based on time-dependent density functional theory. We have also developed a novel multi-scale simulation method combining dynamics of electrons and electromagnetic fields of light, and have succeeded to establish a theoretical basis to describe wide varieties of phenomena relevant to light-matter interactions. As interactions between extreme light pulses and solids, we have analyzed phenomena such as coherent phonon generations, ultrafast changes of dielectric properties, ultrafast electric currents which appear in transparent materials, variations in time of band gap of semiconductors, and the threshold and depth of ablations induced by femtosecond laser pulses.

Research Products

• [Journal Article] Particle-number projection method in time-dependent Hartree-Fock theory : Properties of reaction products (2014)
  • Author(s): K. Sekizawa, K. Yabana
  • Journal Title: Physical Review C Volume: 90 Issue: 6
  • DOI: 10.1103/physrevc.90.064614
  • Peer Reviewed
• [Journal Article] Attosecond band-gap dynamics in silicon (2014)
  • Author(s): Martin Schultze, Krupa Ramasesha, C.D. Pemmaraju, S.A. Sato, D. Whitmore, A. Gandman, James S. Prell, L. J. Borja, D. Prendergast, K. Yabana, Daniel M. Neumark, and Stephen R. Leone
  • Journal Title: Science Volume: 346 Issue: 6215 Pages: 1348-1352
  • DOI: 10.1126/science.1260311
  • Peer Reviewed
• [Journal Article] Dielectric response of laser-excited silicon at finite electron temperature (2014)
  • Author(s): S.A. Sato, Y. Shinohara, T. Otobe, K. Yabana
  • Journal Title: Physical Review B Volume: 90 Issue: 17 Pages: 174303-174303
  • DOI: 10.1103/physrevb.90.174303
  • Peer Reviewed / Acknowledgement Compliant
• [Journal Article] Ab-initio simulation of electrical currents induced by ultrafast laser excitation of dielectric materials (2014)
  • Author(s): Georg Wachter, Christoph Lemell, Joachim Burgdorfer, Shunsuke A. Sato, Xiao-Min Tong, Kazuhiro Yabana
  • Journal Title: Physical Review Letters Volume: 113 Issue: 8 Pages: 087401-087401
  • DOI: 10.1103/physrevlett.113.087401
  • Peer Reviewed
• [Journal Article] Efficient basis expansion for describing linear and nonlinear electron dynamics in crystalline solids (2014)
  • Author(s): Shunsuke A. Sato, Kazuhiro Yabana
  • Journal Title: Physical Review B Volume: 89 Issue: 22 Pages: 224305-224305
  • DOI: 10.1103/physrevb.89.224305
  • Peer Reviewed
• [Journal Article] Massively-parallel electron dynamics calculations in real-time and real-space: Toward applications to nanostructures of more than ten-nanometers in size (2014)
  • Author(s): M. Noda, K. Ishimura, K.Nobusada, K. Yabana, T. Boku
  • Journal Title: J. Comput. Phys. Volume: 265 Pages: 145-155
  • DOI: 10.1016/j.jcp.2014.02.006
  • Peer Reviewed
• [Journal Article] First-principles simulation of the optical response of bulk and thin-film α-quartz irradiated with an ultrashort intense laser pulse (2014)
  • Author(s): Kyung-Min Lee, Chul Min Kim, Shunsuke A. Sato, Tomohito Otobe, Yasushi Shinohara, Kazuhiro Yabana and Tae Moon Jeong
  • Journal Title: Journal of Applied Physics Volume: 115 Issue: 5
  • DOI: 10.1063/1.4864662
  • Peer Reviewed
• [Journal Article] Numerical pump-probe experiments of laser-excited silicon in nonequilibrium phase (2014)
  • Author(s): S. A. Sato, K. Yabana, Y. Shinohara, T. Otobe, and G. F. Bertach
  • Journal Title: Physical Review B Volume: 89 Issue: 6
  • DOI: 10.1103/physrevb.89.064304
  • Peer Reviewed
• [Journal Article] Nonadiabatic generation of coherent phonons (2012)
  • Author(s): Yasushi Shinohara
  • Journal Title: Journal of Chemical Physics Volume: 137 Issue: 22
  • DOI: 10.1063/1.4739844
  • Peer Reviewed
• [Journal Article] 第一原理計算で探るコヒーレントフォノンの生成機構 (2012)
  • Author(s): 篠原康、乙部智仁、岩田潤一、矢花一浩
  • Journal Title: 日本物理学会誌 Volume: 67
  • Peer Reviewed
• [Journal Article] Time-dependent density functional theory for strong electromagnetic fields in crystalline solids (2012)
  • Author(s): K. Yabana, et al.
  • Journal Title: Physical Review B Volume: 85 Issue: 4 Pages: 45134-45134
  • DOI: 10.1103/physrevb.85.045134
  • Peer Reviewed
• [Presentation] First-principles description of strong electromagnetic fields in solids (2014)
  • Author(s): K. Yabana
  • Organizer: APS Meeting 2014
  • Place of Presentation: Colorado Convention Center, Denver, USA
  • Invited
• [Presentation] Maxwell + TDDFT multiscale simulation for strong electromagnetic fields in solids (2014)
  • Author(s): K. Yabana
  • Organizer: Quantum Dynamics Research Meeting
  • Place of Presentation: Vanderbilt University, USA
  • Invited
• [Presentation] Multiscale description for strong electromagnetic fields in solids (2013)
  • Author(s): K. Yabana
  • Organizer: Gordin Research Conference on TDDFT
  • Place of Presentation: University of New England, USA
  • Invited
• [Presentation] Time-Dependent Density Functional Theory for Intense Laser Pulse Propagation in Solids (2012)
  • Author(s): K.Yabana
  • Organizer: 3rd Int.CQSE Workshop on Atomic, Molecular and Ultrafast Science and Technology
  • Place of Presentation: 国立台湾大学(招待講演)
  • Year and Date: 2012-01-08
• [Presentation] Ab-initio theory for intense laser pulses in solids (2012)
  • Author(s): K. Yabana
  • Organizer: Korean Physical Society 2012 Spring Meeting
  • Place of Presentation: Daejeon, Korea
  • Invited
• [Presentation] Ab-initio theory for intense lasere pulses in solids (2012)
  • Author(s): K. Yabana
  • Organizer: 6th International Conference on Laser Probing
  • Place of Presentation: Paris, France
• [Presentation] Real-time electron dynamics in solids under strong electromagnetic fields (2012)
  • Author(s): K. Yabana
  • Organizer: ISSP-CMSI International Workshop/Symposium on Material Simulation in Petaflops era (MASP2012)
  • Place of Presentation: Kashiwa, Japan
  • Invited
• [Presentation] Ab-initio description for the interaction of intense laser pulses with solids (2012)
  • Author(s): K. Yabana
  • Organizer: Frontiers in Intense Laser-Matter Interaction Theory (FILMITh)
  • Place of Presentation: Garching, Germany
  • Invited
• [Presentation] Multi-scale first-principles approach for strong electromagnetic fields in solids (2012)
  • Author(s): K. Yabana
  • Organizer: Int. Symp. on Computics: Quantum Simulation and Design
  • Place of Presentation: Osaka, Japan
• [Book] Advances in Multi-Photon Processes and Spectroscopy Vol. 21, pp.209-244y (2014)
  • Author(s): K. Yabana, Y. Shinohara, T. Otobe, J.-I. Iwata, G.F. Bertsch
  • Total Pages: 46
  • Publisher: World Scientific
• [Book] Advances in Multi-Photon Processes and Spectroscopy: Volume 21 (2014)
  • Author(s): K. Yabana, Y. Shinohara, T. Otobe, J.-I. Iwata, G.F. Bertsch
  • Total Pages: 60
  • Publisher: World Scientific