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2013 Fiscal Year Final Research Report

First principle simulation of intermolecular interaction in complex systems

Research Project

  • PDF
Project/Area Number 23750007
Research Category

Grant-in-Aid for Young Scientists (B)

Allocation TypeMulti-year Fund
Research Field Physical chemistry
Research InstitutionThe 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
Keywords分子間相互作用 / 密度汎関数理論
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

    (10 results)

All 2013 2012 2011

All Journal Article (8 results) (of which Peer Reviewed: 8 results) Presentation (2 results) (of which Invited: 1 results)

  • [Journal Article] Time-dependent complete active space self consistent field method for multielectron dynamics in intense laser fields2013

    • Author(s)
      T. Sato and K. L. Ishikawa
    • Journal Title

      Phys. Rev. A

      Volume: 88 Pages: 023402/1-15

    • Peer Reviewed
  • [Journal Article] Stochastic Search of Molecular Cluster Interaction Energy Surfaces with Coupled Cluster Quality Prediction. The Phenylacetylene Dimer2013

    • 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 interactions2013

    • 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 method2013

    • Author(s)
      Y. Ikabata, T. Sato, and H. Nakai
    • Journal Title

      Int. J. Quant. Chem

      Volume: 114 Pages: 257-262

    • Peer Reviewed
  • [Journal Article] Hydrogen-Bond Network Transformation in Water-Cluster Anions Induced by the Complex Formation with Benzene2012

    • 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 fields2012

    • Author(s)
      T. Sato and K. L. Ishikawa
    • Journal Title

      IEEJ Trans

      Volume: 132 Pages: 1297-1298

    • Peer Reviewed
  • [Journal Article] An examination of density functional theories on isomerization energy calculations of organic molecules2011

    • 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-chloranil2011

    • Author(s)
      Y. Nakatsuka, T. Tsuneda, T. Sato and K. Hirao
    • Journal Title

      J. Chem. Theory Comput

      Volume: 7 Pages: 2233-2239

    • Peer Reviewed
  • [Presentation] Van der Waals Interaction in DFT : Dispersion Correction From Local-Response Approximation2012

    • 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] Density-dependent dispersion interaction from local response approximation2011

    • 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

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Published: 2015-06-25  

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