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2011 Fiscal Year Final Research Report

Development of dynamical simulation method for quantum liquids and its extension to identical particle systems

Research Project

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Project/Area Number 21750001
Research Category

Grant-in-Aid for Young Scientists (B)

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

Principal Investigator

NAKAYAMA Akira  北海道大学, 大学院・理学研究院, 助教 (10422007)

Project Period (FY) 2009 – 2011
Keywords理論化学 / 量子動力学
Research Abstract

We have developed a novel approach to calculate time correlation functions for quantum liquids with the ultimate goal of obtaining numerically exact solutions. This method is based on the cluster expansion technique and the complex-time propagator of the whole system is constructed by those of a few particles systems, which are evaluated quite accurately. We have applied this method to time correlation functions of liquid para-hydrogen and liquid helium and succeeded in obtaining converged results for relatively short-time regions. The extension to identical particle systems(Bose and Fermi particles) is also carried and the effects of particle exchanges on the time correlation functions are examined in detail.

  • Research Products

    (21 results)

All 2012 2011 2010 2009 Other

All Journal Article (7 results) (of which Peer Reviewed: 7 results) Presentation (12 results) Book (2 results)

  • [Journal Article] Competing effects of rare gas atoms in matrix isolation spectroscopy : A case study of vibrational shift of BeO in Xe and Ar matrices2012

    • Author(s)
      A. Nakayama, K. Niimi, Y. Ono, and T. Taketsugu
    • Journal Title

      J. Chem. Phys

      Volume: 136(5) Pages: 054506(8)

    • DOI

      DOI:10.1063/1.3680562

    • Peer Reviewed
  • [Journal Article] Ultrafast nonradiative decay of electronically excited states of malachite green : ab initio calculations2011

    • Author(s)
      A. Nakayama and T. Taketsugu
    • Journal Title

      J. Phys. Chem. A

      Volume: 115(32) Pages: 8808-8815

    • DOI

      DOI:10.1021/jp203415m

    • Peer Reviewed
  • [Journal Article] Photolysis mechanism of a squarylium dye2010

    • Author(s)
      K. Katayama, T. Shoji, K. Naito, T. Eitoku, and A. Nakayama
    • Journal Title

      J. Photochem. Photobiol. A

      Volume: 214(2-3) Pages: 264-268

    • DOI

      DOI:10.1016/j.jphotochem.2010.07.009

    • Peer Reviewed
  • [Journal Article] Ab initio molecular dynamics simulation of photoisomerization in azobenzene in the nπ* state2009

    • Author(s)
      Y. Ootani, K. Satoh, A. Nakayama, T. Noro, and T. Taketsugu
    • Journal Title

      J. Chem. Phys

      Volume: 131(19) Pages: 194306(10)

    • Peer Reviewed
  • [Journal Article] Speed-up of ab initio hybrid Monte Carlo and ab initio path integral hybrid Monte Carlo simulations by using an auxiliary potential energy surface2009

    • Author(s)
      A. Nakayama, T. Taketsugu, and M. Shiga
    • Journal Title

      Chem. Lett

      Volume: 38(10) Pages: 976-977

    • DOI

      DOI:10.1246/cl.2009.976

    • Peer Reviewed
  • [Journal Article] Ab initio QM/MM excited-state molecular dynamics study of coumarin 151 in water solution2009

    • Author(s)
      D. Kina, P. Arora, A. Nakayama, T. Noro, M. S. Gordon, and T. Taketsugu
    • Journal Title

      Int. J. Quantum Chem

      Volume: 109(10) Pages: 2308-2318

    • DOI

      DOI:10.1002/qua.22157

    • Peer Reviewed
  • [Journal Article] Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface2009

    • Author(s)
      A. Nakayama, N. Seki, and T. Taketsugu
    • Journal Title

      J. Chem. Phys

      Volume: 130(2) Pages: 024107(10)

    • DOI

      DOI:10.1246/cl.2009.976

    • Peer Reviewed
  • [Presentation] Computational study of relaxation pathways in electronically excited states of dye molecules in the gas and solution phases2011

    • Author(s)
      A. Nakayama and T. Taketsugu
    • Organizer
      the 5th Asian Pacific Conference of Theoretical and Computational Chemistry(APCTCC5)
    • Place of Presentation
      Rotorua, New Zealand
    • Year and Date
      20111209-13
  • [Presentation] Nonradiative decay of electronically excited states of triphenyl methane dyes2011

    • Author(s)
      A. Nakayama and T. Taketsugu
    • Organizer
      the 14^<th> Asian Chemical Congress(14ACC)
    • Place of Presentation
      Bangkok, Thailand
    • Year and Date
      20110905-08
  • [Presentation] Ultrafast deactivation channel of electronically excited states of diphenyl and triphenyl methane dyes2011

    • Author(s)
      A. Nakayama and T. Taketsugu
    • Organizer
      WATOC2011
    • Place of Presentation
      Santiago de Compostela, Spain
    • Year and Date
      20110717-22
  • [Presentation] Competing effects of rare gas atoms in matrix isolation spectroscopy : A case study of vibrational shift of BeO in Xe and Ar matrices2011

    • Author(s)
      A. Nakayama, K. Niimi, Y. Ono, and T. Taketsugu
    • Organizer
      MATRIX2011, UBC
    • Place of Presentation
      Vancouver, Canada
    • Year and Date
      20110710-15
  • [Presentation] Efficient sampling for ab initio Monte Carlo simulations of molecular clusters using an auxiliary potential energy surface2010

    • Author(s)
      A. Nakayama and T. Taketsugu
    • Organizer
      PACIFICHEM 2010
    • Place of Presentation
      Symposium on Advances in Quantum Monte Carlo, Honolulu
    • Year and Date
      20101215-20
  • [Presentation] Ultrafast radiationless decays of electronically excited state of malachite green : ab initio calculations2010

    • Author(s)
      A. Nakayama and T. Taketsugu
    • Organizer
      PACIFICHEM 2010
    • Place of Presentation
      Honolulu, HI
    • Year and Date
      20101215-20
  • [Presentation] Water oxidation in single-site ruthenium metal complex : ab initio molecular dynamics simulations2010

    • Author(s)
      A. Nakayama and T. Taketsugu
    • Organizer
      The 70th Okazaki International Conference on Molecular mechanism of photosynthetic energy conversion : the present research and future prospects
    • Place of Presentation
      Okazaki, Japan
    • Year and Date
      20101204-06
  • [Presentation] 凝縮系の量子シミュレーション2010

    • Author(s)
      中山哲
    • Organizer
      第11回大つくば物理化学セミナー
    • Place of Presentation
      城西大学鋸南セミナーハウス、安房郡鋸南町
    • Year and Date
      20101112-13
  • [Presentation] 理論化学・計算化学とは?-分子科学の視点から-2010

    • Author(s)
      中山哲
    • Organizer
      第26回緑陰セミナー
    • Place of Presentation
      札幌市青少年山の家、札幌
    • Year and Date
      20100703-04
  • [Presentation] Ultrafast radiationless decays of electronically excited state of malachite green : ab initio calculations2009

    • Author(s)
      A. Nakayama and T. Taketsugu
    • Organizer
      Asian Pacific Conference of Theoretical and Computational Chemistry
    • Place of Presentation
      Port Dickson, Malaysia
    • Year and Date
      20091221-23
  • [Presentation] Efficient sampling for ab initio Monte Carlo simulation of molecular clusters using an interpolated potential energy surface2009

    • Author(s)
      A. Nakayama and T. Taketsugu
    • Organizer
      ICQC2009
    • Place of Presentation
      Helsinki, Finland
    • Year and Date
      20090622-27
  • [Presentation] 経路積分法を基にした分子シミュレーション2009

    • Author(s)
      中山哲
    • Organizer
      東海理論化学セミナー
    • Place of Presentation
      岐阜大学地域科学部、岐阜
    • Year and Date
      2009-12-12
  • [Book] QM/MM study of excited state solvation dynamics of biomolecules2010

    • Author(s)
      T. Taketsugu, D. Kina, A. Nakayama, T. Noro, and M. S. Gordon
    • Total Pages
      579-588
    • Publisher
      Wiley
  • [Book] Enhancement of sampling efficiency in ab initio Monte Carlo simulations using an auxiliary potential energy surface

    • Author(s)
      A. Nakayama and T. Taketsugu
    • Total Pages
      27-40
    • Publisher
      ACS Symposium Series

URL: 

Published: 2013-07-31  

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