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First-principles molecular dynamics study based on Gaussian & Fourier Transform (GFT)

Research Project

Project/Area Number 21850002
Research Category

Grant-in-Aid for Research Activity Start-up

Allocation TypeSingle-year Grants
Research Field Physical chemistry
Research InstitutionTohoku University

Principal Investigator

SHIMAZAKI Tomomi  Tohoku University, 大学院・工学研究科, 助教 (40551544)

Project Period (FY) 2009 – 2010
Project Status Completed (Fiscal Year 2010)
Budget Amount *help
¥1,911,000 (Direct Cost: ¥1,470,000、Indirect Cost: ¥441,000)
Fiscal Year 2010: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2009: ¥1,001,000 (Direct Cost: ¥770,000、Indirect Cost: ¥231,000)
Keywords物理化学 / 量子化学 / 第一原理 / ab-initio / 凝集系 / GFT法 / DFT / ガウス基底 / フーリエ変換 / 分子動力学
Research Abstract

In this research project, we expand the Gaussian & Fourier transform (GFT) methodology, which has been developed by the project representative, in order to execute first-principles molecular dynamics simulations, and we performed a condensed-system molecular dynamics simulation. Here, we derived an analytical expression for the GFT gradient, and implemented the theory into our simulation program based on the parallel coding techniques of OpenMP and MPI methods for cluster-type super-computers. We examine a bulk water model under the ambient conditions, and show the importance of the quantum effect on hydrogen atoms in the condensed-system through the simulation result. In addition to this, we reconsider the density functional theory (DFT) in the framework of the GFT method, and propose the screened Hartree-Fock exchange potential method. The screened Hartree-Fock exchange method can give the better electronic structure description compared with the local density approximation (LDA) and the generalized gradient approximation (GGA), and proposed an novel physical and chemical interpretation for the hybrid-DFT method which will be useful for the DFT community.

Report

(3 results)
  • 2010 Annual Research Report   Final Research Report ( PDF )
  • 2009 Annual Research Report
  • Research Products

    (10 results)

All 2011 2010 Other

All Journal Article (4 results) (of which Peer Reviewed: 4 results) Presentation (4 results) Remarks (2 results)

  • [Journal Article] Analytical energy gradient of Gaussian and Fourier transform (GFT) method for periodic condensed system2011

    • Author(s)
      T.Shimazaki, M.Kubo
    • Journal Title

      Chem.Phys.Lett. 503

      Pages: 316-321

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Analytical energy gradient of Gaussian and Fourier transform(GFT)method for periodic condensed system2011

    • Author(s)
      T.Shimazaki, M.Kubo
    • Journal Title

      Chemical Physics Letter

      Volume: 503 Pages: 316-321

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Energy band structure calculations based on screened Hartree-Fock exchange method : Si, AlP, AlAs, GaP, and GaAs2010

    • Author(s)
      T.Shimazaki, Y.Asai
    • Journal Title

      J.Chem.Phys. 132

      Pages: 224105-224105

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] Energy band structure calculations based on screened Hartree-Fuck exchange method : Si, AIP, AIAs, GaP, and GaAs2010

    • Author(s)
      T.Shimazaki, Y.Asai
    • Journal Title

      The Journal of Chemical Physics

      Volume: 132 Pages: 224105-224105

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Presentation] Gaussian & Fourier Transform(GFT)法における解析微分法の開発および第一原理分子動力学の研究2010

    • Author(s)
      島崎智実、久保百司
    • Organizer
      第4回分子化学討論会
    • Place of Presentation
      大阪府豊中市
    • Year and Date
      2010-09-14
    • Related Report
      2010 Final Research Report
  • [Presentation] Gaussian & Fourier Transform(GFT)法における解析微分法の開発および第一原理分子動力学法の研究2010

    • Author(s)
      島崎智実、久保百司
    • Organizer
      第4回分子化学討論会
    • Place of Presentation
      大阪府
    • Year and Date
      2010-09-14
    • Related Report
      2010 Annual Research Report
  • [Presentation] Ab-initio quantum chemistry study on molecular electronics, solid-state material, and condensed system2010

    • Author(s)
      T.Shimazaki, M.Kubo
    • Organizer
      The Second International Symposium of Experimental Computational Chemositry on Multiscale Fluid (ECCMF2)
    • Place of Presentation
      Sendai, Miyagai, Japan.
    • Year and Date
      2010-02-23
    • Related Report
      2010 Final Research Report
  • [Presentation] Ab-initio quantum chemistry study on molecular electronics, solid-state material, and condensed system2010

    • Author(s)
      T.Shimazaki, M.Kubo
    • Organizer
      The Second International Symposium of Experiment-Integrated Computational Chemistry on Multiscale Fluids
    • Place of Presentation
      宮城県仙台市
    • Year and Date
      2010-02-23
    • Related Report
      2009 Annual Research Report
  • [Remarks]

    • URL

      http://www.kubo.rift.mech.tohoku.ac.jp/theme.html

    • Related Report
      2010 Annual Research Report
  • [Remarks]

    • URL

      http://www.kubo.rift.mech.tohoku.ac.jp/theme.html

    • Related Report
      2009 Annual Research Report

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Published: 2009-04-01   Modified: 2016-04-21  

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