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Theoretical study on molecular processes in quantum nanodroplets

Research Project

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
Project Status Completed (Fiscal Year 2010)
Budget Amount *help
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2010: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2009: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000)
Fiscal Year 2008: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2007: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
Keywords量子クラスター / ヘリウム液滴 / 超流動 / 経路積分法 / 液体ヘリウム / ナノ液滴 / 経路積分 / モンテカルロ法 / 硫化カルボニル / 量子シミュレーション / 量子シミュレーション法 / 原子・分子物理学 / 計算物理 / 化学物理 / 低温物性 / 物性理論 / クラスター / ヘリウム
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.

Report

(6 results)
  • 2010 Annual Research Report   Final Research Report ( PDF )
  • 2009 Annual Research Report   Self-evaluation Report ( PDF )
  • 2008 Annual Research Report
  • 2007 Annual Research Report
  • Research Products

    (39 results)

All 2011 2010 2009 2008 2007 Other

All Journal Article (13 results) (of which Peer Reviewed: 12 results) Presentation (26 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

    • NAID

      120002381246

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Journal Article] A variational path integral molecular dynamics study of a solid helium-42011

    • Author(s)
      S.Miura
    • Journal Title

      Comp.Phys.Commu.

      Volume: 182 Pages: 274-276

    • NAID

      120002381246

    • Related Report
      2010 Annual Research Report
  • [Journal Article] A variational path integral molecular dynamics method applied to molecular vibrational fluctuations2011

    • Author(s)
      S.Miura
    • Journal Title

      Mol.Simu.

      Volume: (in press)

    • Related Report
      2010 Annual Research Report
    • 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

    • NAID

      120002165226

    • Related Report
      2010 Final Research Report
    • 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

    • NAID

      120002165226

    • Related Report
      2009 Self-evaluation Report
    • Peer Reviewed
  • [Journal Article] Molecular dynamics algorithms for quantum Monte Carlo methods2009

    • Author(s)
      S.Miura
    • Journal Title

      Chem.Phys.Lett. 482

      Pages: 165-170

    • NAID

      120002165226

    • Related Report
      2009 Annual Research Report
    • 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

    • Related Report
      2010 Final Research Report
    • 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

    • Related Report
      2010 Final Research Report
    • 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

    • Related Report
      2009 Self-evaluation Report
    • 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

    • Related Report
      2009 Self-evaluation Report
    • Peer Reviewed
  • [Journal Article] Quanlum rotalional fluctuation of a linear molecule doped in superfluid helium clusters2008

    • Author(s)
      S. Miura
    • Journal Title

      J. Phys. : Condens. Matter 20

      Pages: 494205-494208

    • Related Report
      2008 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Quantum fluctuations of an OCS molecule in superfluid helium-4 clusters2008

    • Author(s)
      S. Milira
    • Journal Title

      AIP Conf. Proc. 1046

      Pages: 11-14

    • Related Report
      2008 Annual Research Report
    • 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

    • Related Report
      2010 Final Research Report
    • Peer Reviewed
  • [Presentation] 変分経路積分分子動力学法の開発と分子系への応用2011

    • Author(s)
      三浦伸一
    • Organizer
      次世代ナノ統合シミュレーションソフトウエアの研究開発第5回公開シンポジウム
    • Place of Presentation
      神戸
    • Year and Date
      2011-02-23
    • Related Report
      2010 Annual Research Report
  • [Presentation] 第一原理経路積分分子動力学法プログラムの開発と水素結合系への応用2011

    • Author(s)
      石井史之
    • Organizer
      次世代ナノ統合シミュレーションソフトウエアの研究開発第5回公開シンポジウム
    • Place of Presentation
      神戸
    • Year and Date
      2011-02-23
    • Related Report
      2010 Annual Research Report
  • [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
    • Related Report
      2010 Final Research Report
  • [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 招待講演
    • Year and Date
      2011-02-16
    • Related Report
      2010 Annual Research Report
  • [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
    • Related Report
      2010 Final Research Report
  • [Presentation] Molecular dynamics and hybrid Monte Carlo algorithms for the variationalpath integral with a fourth-order propagator2010

    • Author(s)
      S.Miura
    • Organizer
      Pacifichem 2010
    • Place of Presentation
      Honolulu, USA
    • Year and Date
      2010-12-15
    • Related Report
      2010 Annual Research Report
  • [Presentation] 変分経路積分分子動力学法の量子振動ゆらぎへの適用について2010

    • Author(s)
      三浦伸一
    • Organizer
      第24回分子シミュレーション討論会
    • Place of Presentation
      福井
    • Year and Date
      2010-11-25
    • Related Report
      2010 Annual Research Report
  • [Presentation] プロトン化した水クラスターの分子動力学シミュレーション2010

    • Author(s)
      住田由加里
    • Organizer
      第33回分子シミュレーション討論会
    • Place of Presentation
      福井
    • Year and Date
      2010-11-25
    • Related Report
      2010 Annual Research Report
  • [Presentation] 分子動力学法を用いたプロトン化した水クラスターのゆらぎの解析2010

    • Author(s)
      住田由加里
    • Organizer
      第33回溶液化学シンポジウム
    • Place of Presentation
      京都
    • Year and Date
      2010-11-17
    • Related Report
      2010 Annual Research Report
  • [Presentation] 変分経路積分分子動力学法の分子系への適用について2010

    • Author(s)
      三浦伸一
    • Organizer
      第33回溶液化学シンポジウム
    • Place of Presentation
      京都
    • Year and Date
      2010-11-16
    • Related Report
      2010 Annual Research Report
  • [Presentation] 高次近似を用いた変分経路積分分子動力学法の開発2010

    • Author(s)
      三浦伸一
    • Organizer
      第4回分子科学討論会
    • Place of Presentation
      大阪
    • Year and Date
      2010-09-17
    • Related Report
      2010 Annual Research Report
  • [Presentation] プロトン化した水クラスターの分子動力学を用いた研究2010

    • Author(s)
      住田由加里
    • Organizer
      第4回分子科学討論会
    • Place of Presentation
      大阪
    • Year and Date
      2010-09-14
    • Related Report
      2010 Annual Research Report
  • [Presentation] 変分経路積分分子動力学法の開発2010

    • Author(s)
      三浦伸一
    • Organizer
      次世代ナノ統合シミュレーションソフトウェアの研究開発 第4回公開シンポジウム
    • Place of Presentation
      岡崎コンファレンスセンター (愛知県)
    • Year and Date
      2010-03-04
    • Related Report
      2009 Annual Research Report
  • [Presentation] 水分子クラスターの構造と断熱ポテンシャル2010

    • Author(s)
      石井史之, 三浦伸一
    • Organizer
      次世代ナノ統合シミュレーションソフトウェアの研究開発 第4回公開シンポジウム
    • Place of Presentation
      岡崎コンファレンスセンター (愛知県)
    • Year and Date
      2010-03-04
    • Related Report
      2009 Annual Research Report
  • [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
    • Related Report
      2010 Final Research Report
  • [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
    • Related Report
      2009 Annual Research Report 2009 Self-evaluation Report
  • [Presentation] Development of a variational path integral molecular dynamics as a novel quantum Monte Carlo method2009

    • Author(s)
      三浦伸一
    • Organizer
      Conference on Computational Physics 2009
    • Place of Presentation
      Kaohsiung, Taiwan
    • Year and Date
      2009-12-18
    • Related Report
      2009 Annual Research Report
  • [Presentation] 多粒子系の基底状態の精密計算手法としての変分経路積分分子動力学法の開発2009

    • Author(s)
      三浦伸一
    • Organizer
      第23回分子シミュレーション討論会
    • Place of Presentation
      名古屋市中小企業振興会館 (愛知県)
    • Year and Date
      2009-12-02
    • Related Report
      2009 Annual Research Report
  • [Presentation] 多粒子系の新しい計算手法としての変分経路積分分子動力学法の開発2009

    • Author(s)
      三浦伸一
    • Organizer
      第32回溶液化学シンポジウム
    • Place of Presentation
      朱鷺メッセ (新潟県)
    • Year and Date
      2009-11-18
    • Related Report
      2009 Annual Research Report
  • [Presentation] 新しい量子モンテカルロ法としての変分経路積分分子動力学法の開発2009

    • Author(s)
      三浦伸一
    • Organizer
      第3回分子科学討論会
    • Place of Presentation
      名古屋大学 (愛知県)
    • Year and Date
      2009-09-24
    • Related Report
      2009 Annual Research Report
  • [Presentation] 量子多体系の新しい計算手法としての変分経路積分分子動力学法の開発2008

    • Author(s)
      三浦伸一
    • Organizer
      第22回分子シミュレーション討論会
    • Place of Presentation
      岡山
    • Year and Date
      2008-11-17
    • Related Report
      2008 Annual Research Report
  • [Presentation] 量子モンテカルロ法に対する動的アプローチ2008

    • Author(s)
      三浦伸一
    • Organizer
      第2回分子科学討論会
    • Place of Presentation
      福岡
    • Year and Date
      2008-09-25
    • Related Report
      2008 Annual Research Report
  • [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
    • Related Report
      2010 Final Research Report
  • [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
      2008-06-27
    • Related Report
      2009 Self-evaluation Report
  • [Presentation] Path integral hybrid Monle Carlo sludy of an ocs molecule doped in the superfluid helium clusters2008

    • Author(s)
      S. Miura
    • Organizer
      7th Liquid Matter Conference
    • Place of Presentation
      Sweden
    • Year and Date
      2008-06-27
    • Related Report
      2008 Annual Research Report
  • [Presentation] Quantum fluctuations of an OCS molecule in superfluid helium-4 clusters2007

    • Author(s)
      三浦 伸一
    • Organizer
      ICCMSE 2007
    • Place of Presentation
      ギリシャ
    • Related Report
      2007 Annual Research Report

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Published: 2007-04-01   Modified: 2016-04-21  

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