Ab initio molecular dynamics accurately describing weak interactions

• Project/Area Number: 21750025
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Single-year Grants
• Research Field: Physical chemistry
• Research Institution: Waseda University
• Principal Investigator: SATO Takeshi Waseda University, 大学院・工学系研究科, 特任助教 (30507091)
• Project Period (FY): 2009 – 2010
• Project Status: Completed (Fiscal Year 2010)
• Budget Amount: ¥2,860,000 (Direct Cost: ¥2,200,000、Indirect Cost: ¥660,000); Fiscal Year 2010: ¥780,000 (Direct Cost: ¥600,000、Indirect Cost: ¥180,000); Fiscal Year 2009: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
• Keywords: 密度汎関数理論 / 分子間力 / 分散力 / 分子間相互作用 / 量子化学 / 分極率 / 局所応答近以 / van der Waals力 / 分子動力学 / 応答関数 / 長距離補正法

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] Local response dispersion method II. Generalized multicenter interactions (2010)
  • Author(s): T.Sato, H.Nakai
  • Journal Title: J.Chem.Phys. 133
  • Peer Reviewed
• [Journal Article] Efficient evaluation of the Coulomb force in Gaussian and finite-element Coulomb method (2010)
  • Author(s): Y.Kurashige, T.Sato, 他2名
  • Journal Title: J.Chem.Phys. 132 Pages: 244107-244113
  • Peer Reviewed
• [Journal Article] Calculations of Alkane Energies Using Long-Range Corrected DFT Combined with Intramolecular van der Waals Correlation (2010)
  • Author(s): J-W.Song, T.Sato, 他2名
  • Journal Title: Org.Lett. 12 Pages: 1440-1443
  • Peer Reviewed
• [Journal Article] Local response dispersion method II.Generalized multicenter interactions (2010)
  • Author(s): Takeshi Sato
  • Journal Title: The Journal of Chemical Physics Volume: 133
  • Peer Reviewed
• [Journal Article] Efficient evaluation of the Coulomb force in Gaussian and finite-element Coulomb method (2010)
  • Author(s): Yuki Kurashige
  • Journal Title: The Journal of Chemical Physics Volume: 132
  • Peer Reviewed
• [Journal Article] Calculations of Alkane Energies Using Long-Range Corrected DFT Combined with Intramolecular van der Waals Correlation (2010)
  • Author(s): Jong-Won Song, Takao Tsuneda, Takeshi Sato, Kimihiko Hirao
  • Journal Title: Organic Letters 12 Pages: 1440-1443
  • Peer Reviewed
• [Journal Article] Density functional method including weak interactions : Dispersion coefficients based on the local response approximation (2009)
  • Author(s): T.Sato, H.Nakai
  • Journal Title: J.Chem.Phys. 131 Pages: 224104-224115
  • Peer Reviewed
• [Journal Article] Density functional method including weak interactions : Dispersion coefficients based on the Iocal response approximation (2009)
  • Author(s): Takeshi Sato, Hiromi Nakai
  • Journal Title: The Journal of Chemical Physics 131
  • Peer Reviewed
• [Presentation] Local response dispersion method with non-local atomic polarizabilities (2010)
  • Author(s): T.Sato
  • Organizer: CECAM workshop on van der Waals forces in DFT, RPA and beyond, EPFL Lausanne【招待講演】
  • Place of Presentation: Switzerland
  • Year and Date: 2010-06-30
• [Presentation] Local response dispersion method with non-local atomic polarizabilities (2010)
  • Author(s): Takeshi Sato
  • Organizer: CECAM workshop on van der Waals forces in DFT, RPA and beyond
  • Place of Presentation: EPFL, Lausanne, Switzerland
  • Year and Date: 2010-06-30
• [Presentation] 弱い相互作用を記述する密度汎関数理論の開発:局所応答近似に基づく分散力計算 (2009)
  • Author(s): 佐藤健, 中井浩巳
  • Organizer: 第3回分子科学討論会【口頭発表】
  • Place of Presentation: 名古屋
  • Year and Date: 2009-09-23
• [Presentation] Dispersion coefficients based on the local response approximation (2009)
  • Author(s): T.Sato, Hiromi Nakai
  • Organizer: DFT09, Lyon【ポスター発表】
  • Place of Presentation: France
  • Year and Date: 2009-08-31
• [Presentation] Density functional method including weak interactions : dispersion coefficients based on the local response approximation (2009)
  • Author(s): T.Sato, H.Nakai
  • Organizer: CREST International Symposium on Theory and Simulation of Complex Molecular Systems【ポスター発表】
  • Place of Presentation: Kyoto, Japan
  • Year and Date: 2009-07-20
• [Presentation] Dispersion coefficients based on the local response approximation (2009)
  • Author(s): T.Sato, H.Nakai
  • Organizer: 13th International Congress of Quantum Chemistry【ポスター発表】
  • Place of Presentation: Helsinki, Finland
  • Year and Date: 2009-06-24
• [Presentation] 局所応答近似に基づく分散力計算手法の開発 (2009)
  • Author(s): 佐藤健, 中井浩巳
  • Organizer: 第12回理論化学討論会【口頭発表】
  • Place of Presentation: 東京
  • Year and Date: 2009-05-30
• [Presentation] Dispersion coefficients based on the local response approximation (2009)
  • Author(s): T.Sato, H.Nakai
  • Organizer: The International Conference on Simulations and Dynamics for Nanoscale and Biological Systems【ポスター発表】
  • Place of Presentation: Tokyo, Japan
  • Year and Date: 2009-03-05
• [Presentation] Dispersion coefficients based on the local response approximation (2009)
  • Author(s): T.Sato, H.Nakai
  • Organizer: 49th Sanibel Symposium【ポスター発表】
  • Place of Presentation: GA, USA
  • Year and Date: 2009-03-01