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2013 Fiscal Year Final Research Report

Annihilation of the positron spaces from the relativistic quantum chemistry: its physics and application

Research Project

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Project/Area Number 24655023
Research Category

Grant-in-Aid for Challenging Exploratory Research

Allocation TypeSingle-year Grants
Research Field Physical chemistry
Research InstitutionQuantum Chemistry Research Institute

Principal Investigator

KUROKAWA Yusaku  特定非営利活動法人量子化学研究協会, 研究所, 研究員 (30590731)

Project Period (FY) 2012-04-01 – 2014-03-31
Keywordsディラック方程式 / 一般化近接条件 / 発散点 / Free Complement
Research Abstract

The Dirac Equation (DE) is one of the most important equations in the relativistic quantum chemistry. The DE for one electron systems is composed of four components. If we can remain only the electron states and annihilate the positron states from the DE, it becomes less complex equation. In this study, we annihilated the positron states from the DEs of the hydrogen-like atoms and hydrogen molecular ion. The annihilated equations were exactly solved with the Free Complement method. We have derived the General Coalescence Conditions, which is the necessary conditions for wavefunctions when two particles come close with each other.

  • Research Products

    (10 results)

All 2014 2013 2012 Other

All Journal Article (2 results) (of which Peer Reviewed: 2 results) Presentation (7 results) Remarks (1 results)

  • [Journal Article] General coalescence conditions for the exact wave functions. II. Higher-order relations for many-particle systems2014

    • Author(s)
      Yusaku I. Kurokawa, Hiroyuki Nakashima, Hiroshi Nakatsuji
    • Journal Title

      The Journal of Chemical Physics

      Volume: 140巻 Pages: 214103-1-11

    • DOI

      10.1063/1.4879266.

    • Peer Reviewed
  • [Journal Article] General coalescence conditions for the exact wave functions : Higher-order relations for two-particle systems2013

    • Author(s)
      Yusaku I. Kurokawa, Hiroyuki Nakashima, Hiroshi Nakatsuji
    • Journal Title

      The Journal of Chemical Physics

      Volume: 139巻 Pages: 044114-1-7

    • DOI

      10.1063/1.4816281.

    • Peer Reviewed
  • [Presentation] General Coalescence Conditions for the Exact Wave Functions : Higher-Order Relations for Many-Particle Systems2013

    • Author(s)
      Yusaku I. Kurokawa, Hiroyuki Nakashima, Hiroshi Nakatsuji
    • Organizer
      5^<th> JCS International Symposium on Theoretical Chemistry(5^<th> JCS)
    • Place of Presentation
      Nara (Japan)
    • Year and Date
      20131202-06
  • [Presentation] FATM-iExg法によるシュレーディンガー解の計算 : 含窒素有機化合物への応用2013

    • Author(s)
      黒川悠索,中嶋浩之,中辻博
    • Organizer
      第7回分子科学討論会
    • Place of Presentation
      京都テルサ(京都)
    • Year and Date
      20130924-27
  • [Presentation] 光学活性な遷移金属錯体に対するCDスペクトル : SAC-CI法による研究2013

    • Author(s)
      石川敦之,黒川悠索,中辻博
    • Organizer
      第20回記念シンポジウムモレキュラーキラリティー2013
    • Place of Presentation
      京都大学(京都)
    • Year and Date
      20130510-11
  • [Presentation] Solving the Schrödinger and Dirac equations of atoms and molecules with massively parallel computer2012

    • Author(s)
      H. Nakashima, A. Ishikawa, Y. Kurokawa, H. Nakatsuji
    • Organizer
      The International Conference for High Performance Computing, Networking, Storage and Analysis (SC12)
    • Place of Presentation
      Salt Lake City (USA)
    • Year and Date
      20121112-17
  • [Presentation] Free Complement (FC)法によって生成される1電子Gauss型完員関数の分子積分2012

    • Author(s)
      黒川悠索,石川敦之,中辻博
    • Organizer
      第6回分子科学討論会
    • Place of Presentation
      東京大学(東京)
    • Year and Date
      20120918-21
  • [Presentation] 超並列計算機の利用による原子・分子のシュレーディンガー解の計算2012

    • Author(s)
      中嶋浩之,石川敦之,黒川悠索,中辻博
    • Organizer
      京コンピュータシンポジウム2012
    • Place of Presentation
      神戸
    • Year and Date
      20120614-15
  • [Presentation] シュレーディンガー方程式のFC法(自由完員関数法)による解法II. Gauss型関数の検討2012

    • Author(s)
      黒川悠索,石川敦之,中辻博
    • Organizer
      第15回理論化学討論会2012
    • Place of Presentation
      東北大学(仙台)
    • Year and Date
      20120524-26
  • [Remarks]

    • URL

      http://www.qcri.or.jp

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Published: 2015-06-25  

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