First principle simulation of intermolecular interaction in complex systems

• Project/Area Number: 23750007
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: The University of Tokyo
• Principal Investigator: SATO Takeshi 東京大学, 工学(系)研究科(研究院), 助教 (30507091)
• Project Period (FY): 2011 – 2013
• Project Status: Completed (Fiscal Year 2013)
• Budget Amount: ¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000); Fiscal Year 2013: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000); Fiscal Year 2012: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000); Fiscal Year 2011: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
• Keywords: 分子間相互作用 / 密度汎関数理論 / 分子間力 / テラヘルツスペクトル

Research Abstract

Density functional theory (DFT) cannot describe the dispersion interaction. Empirical dispersion corrections are unreliable for newer systems. In this work, we propose a new method to compute the dispersion interaction based on the local response approximation (LRD). Our goal is a method that accurately describes weak interactions with a low computational cost. The LRD method gives dispersion coefficients between atoms in a molecule as a functional of the ground-state electron density. A generalization to the multicenter interactions and the self-consistent field implementation enable accurate quantum chemical calculations of complex molecular assemblies.

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
  • Peer Reviewed
• [Journal Article] Stochastic Search of Molecular Cluster Interaction Energy Surfaces with Coupled Cluster Quality Prediction. The Phenylacetylene Dimer (2013)
  • Author(s): M. A. Addicoat, Y. Nishimura, T. Sato, T. Tsuneda, and S. Irle
  • Journal Title: J. Chem. Theory. Comput Volume: 9 Pages: 3848-4854
  • Peer Reviewed
• [Journal Article] Long-range corrected density functionals combined with local response dispersion : A promising method for weak interactions (2013)
  • Author(s): R. Kar, J. -W. Song, T. Sato, and K. Hirao
  • Journal Title: J. Comput. Chem Volume: 34 Pages: 2353-2359
  • Peer Reviewed
• [Journal Article] Self-consistent field treatment and analytical energy gradient of local response dispersion method (2013)
  • Author(s): Y. Ikabata, T. Sato, and H. Nakai
  • Journal Title: Int. J. Quant. Chem Volume: 114 Pages: 257-262
  • Peer Reviewed
• [Journal Article] Self-consistent field treatment and analytical energy gradient of local response dispersion method (2013)
  • Author(s): Y. Ikabata, T. Sato, H. Nakai
  • Journal Title: Int. J. Quantum Chem. Volume: 113(3) Issue: 3 Pages: 257-262
  • DOI: 10.1002/qua.24092
  • Peer Reviewed
• [Journal Article] Long-range corrected density functionals combined with local response dispersion: A promising method for weak interactions (2013)
  • Author(s): R. Kar, J.-W. Song, T. Sato, K. Hirao
  • Journal Title: J. Comput. Chem. Volume: 34 Issue: 27 Pages: 2353-2359
  • DOI: 10.1002/jcc.23396
  • Peer Reviewed
• [Journal Article] Stochastic Search of Molecular Cluster Interaction Energy Surfaces with Coupled Cluster Quality Prediction. The Phenylacetylene Dimer (2013)
  • Author(s): M. A. Addicoat, Y. Nishimura, T. Sato, T. Tsuneda, S. Irle
  • Journal Title: J. Chem. Theory Comput. Volume: 9 Issue: 8 Pages: 3848-3854
  • DOI: 10.1021/ct4003515
  • Peer Reviewed
• [Journal Article] Hydrogen-Bond Network Transformation in Water-Cluster Anions Induced by the Complex Formation with Benzene (2012)
  • Author(s): R. Nakanishi, T. Sato, K. Yagi, and T. Nagata
  • Journal Title: J. Phys. Chem. Lett Volume: 3 Pages: 3571-3575
  • Peer Reviewed
• [Journal Article] Assessment of time-dependent unrestricted Hartree-Fock method for electron dynamics in intense laser fields (2012)
  • Author(s): T. Sato and K. L. Ishikawa
  • Journal Title: IEEJ Trans Volume: 132 Pages: 1297-1298
  • NAID: 10030937253
  • Peer Reviewed
• [Journal Article] An examination of density functional theories on isomerization energy calculations of organic molecules (2011)
  • Author(s): J-W. Song, T. Tsuneda, T. Sato and K. Hirao
  • Journal Title: Theoret. Chem. Acc Volume: 130 Pages: 851-857
  • Peer Reviewed
• [Journal Article] Theoretical Investigations on the photo induced phase transition mechanism of tetrathiafulvalene-p-chloranil (2011)
  • Author(s): Y. Nakatsuka, T. Tsuneda, T. Sato and K. Hirao
  • Journal Title: J. Chem. Theory Comput Volume: 7 Pages: 2233-2239
  • Peer Reviewed
• [Journal Article] Theoretical Investigations on the photo-induced phase transition mechanism of tetrathiafulvalene-p-chloranil (2011)
  • Author(s): Y. Nakatsuka, T. Tsuneda, T. Sato, and K. Hirao
  • Journal Title: Journal of Chemical Theory and Computation Volume: 7 Issue: 7 Pages: 2233-2239
  • DOI: 10.1021/ct200072e
  • Peer Reviewed
• [Journal Article] An examination of density functional theories on isomerization energy calculations of organic molecules (2011)
  • Author(s): Jong-Won Song, Takao Tsuneda, Takeshi Sato, Kimihiko Hirao
  • Journal Title: Theoretical Chemistry Accounts Volume: 130 Issue: 4-6 Pages: 851-857
  • DOI: 10.1007/s00214-011-0997-6
  • Peer Reviewed
• [Presentation] Van der Waals Interaction in DFT : Dispersion Correction From Local-Response Approximation (2012)
  • Author(s): T. Sato
  • Organizer: Material Simulation in Petaflops era (MASP2012)
  • Place of Presentation: The University of Tokyo, Kashiwa
  • Year and Date: 2012-07-03
  • Invited
• [Presentation] Van der Waals Interaction in DFT: Dispersion Correction From Local-Response Approximation (2012)
  • Author(s): Takeshi Sato
  • Organizer: Material Simulation in Petaflops era (MASP2012), ISSP
  • Place of Presentation: ISSP, The University of Tokyo
  • Invited
• [Presentation] Multi-electron dynamics in intense laser field: Simple multi-configurational time-dependent approaches (2012)
  • Author(s): T. Sato and K. L. Ishikawa
  • Organizer: International workshop on theory for attosecond quantum dynamics (IWTAQD) 4(招待講演)
  • Place of Presentation: The University of Electro-Communications, Tokyo, Japan
• [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、日本
• [Presentation] Density-dependent dispersion interaction from local response approximation (2011)
  • Author(s): T. Sato
  • Organizer: The 2011 World Congress of WATOC (WATOC 2011)
  • Place of Presentation: The University of Santiago, Santiago de Compostela, Span
  • Year and Date: 2011-07-20
• [Presentation] Density-dependent dispersion interaction from local response approximation (2011)
  • Author(s): T. Sato
  • Organizer: The 2011 World Congress of WATOC (WATOC 2011)
  • Place of Presentation: Faculty of Medicine of the University of Santiago, Santiago de Compostela, Spain
• [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、札幌、日本
• [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、仙台、日本
• [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: 第4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: 名古屋キャッスルプラザホテル、名古屋、日本
• [Presentation] Multi-electron dynamics in strong laser field: Simple multiconfiguration time-dependent approaches (2011)
  • Author(s): T. Sato
  • Organizer: The Fifth Asian Pacific Conference of Theoretical & Computational Chemistry (APCTCC 5)
  • Place of Presentation: Novotel Rotorua Lakeside, Rotorua, New Zealand