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2010 Fiscal Year Final Research Report

Theoretical study on molecular processes in quantum nanodroplets

Research Project

  • PDF
Project/Area Number 19550026
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Physical chemistry
Research InstitutionKanazawa University

Principal Investigator

MIURA Shinichi  Kanazawa University, 数物科学系, 准教授 (10282865)

Project Period (FY) 2007 – 2010
Keywords量子クラスター / ヘリウム液滴 / 超流動 / 経路積分法
Research Abstract

Path integral hybrid Monte Carlo calculations have been performed for doped helium clusters. It was demonstrated that the rotational fluctuation of the dopant shows qualitative change with increasing the size of the cluster, which is associated with the onset of the superfluidity. We also computationally realized the oscillatory behavior in the size dependence of the rotational constant in the medium size range, 20<N<70. On the other hand, a novel quantum simulation method has been developed to calculate the exact ground state of many-body systems. This is called the variational path integral molecular dynamics method. This is a promising method for large-scale quantum simulations.

  • Research Products

    (9 results)

All 2011 2010 2009 2008 Other

All Journal Article (5 results) (of which Peer Reviewed: 5 results) Presentation (4 results)

  • [Journal Article] A variational path integral molecular dynamics study of a solid helium-42011

    • Author(s)
      S.Miura
    • Journal Title

      Comp.Phys.Commu vol.182

      Pages: 274-276

    • Peer Reviewed
  • [Journal Article] Molecular dynamics algorithms for quantum Monte Carlo methods2009

    • Author(s)
      S.Miura
    • Journal Title

      Chem.Phys.Lett vol.482

      Pages: 165-170

    • Peer Reviewed
  • [Journal Article] Quantum fluctuations of an OCS molecule in superfluid helium-4 clusters2008

    • Author(s)
      S.Miura
    • Journal Title

      AIP Conf.Proc vol.1046

      Pages: 11-14

    • Peer Reviewed
  • [Journal Article] Quantum rotational fluctuation of a linear molecule doped in superfluid helium clusters2008

    • Author(s)
      S.Miura
    • Journal Title

      J.Phys.: Condens.Matter vol.20

      Pages: 494205-494208

    • Peer Reviewed
  • [Journal Article] A variational path integral molecular dynamics method applied to molecular vibrational fluctuations

    • Author(s)
      S.Miura
    • Journal Title

      Mol.Simu. in press

    • Peer Reviewed
  • [Presentation] Variational path integral molecular dynamics method applied to molecular vibrational fluctuations2011

    • Author(s)
      S.Miura
    • Organizer
      International Symposium on Computational Science 2011
    • Place of Presentation
      Kanazawa, Japan
    • Year and Date
      2011-02-16
  • [Presentation] Molecular dynamics and hybrid Monte Carlo algorithms for the variational path integral with a fourth-order propagator2010

    • Author(s)
      S.Miura
    • Organizer
      Pacifichem 2010
    • Place of Presentation
      Honolulu, USA.
    • Year and Date
      2010-12-15
  • [Presentation] Molecular dynamics algorithms for quantum Monte Carlo methods2010

    • Author(s)
      S.Miura
    • Organizer
      The 69th Okazaki Conference on "New Frontier in Quantum Chemical Dynamics"
    • Place of Presentation
      Okazaki, Japan.
    • Year and Date
      2010-02-23
  • [Presentation] Path integral hybrid Monte Carlo study of an OCS molecule doped in the superfluid helium clusters2008

    • Author(s)
      S.Miura
    • Organizer
      7th Liquid Matter Conference
    • Place of Presentation
      Lund, Sweden.
    • Year and Date
      2008-07-27

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Published: 2012-01-26   Modified: 2016-04-21  

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