Development of a high accuracy electronic structure theory : Quantum Monte Carlo method using electronic configurations

• Project/Area Number: 21750027
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Single-year Grants
• Research Field: Physical chemistry
• Research Institution: Institute for Molecular Science
• Principal Investigator: OHTSUKA Yuhki Institute for Molecular Science, 理論・計算分子科学研究領域, 助教 (70397587)
• Project Period (FY): 2009 – 2010
• Project Status: Completed (Fiscal Year 2010)
• Budget Amount: ¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000); Fiscal Year 2010: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000); Fiscal Year 2009: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
• Keywords: 理論化学 / 量子モンテカルロ法 / 電子状態理論 / Full-CI / 試行波動関数

Research Abstract

The quantum Monte Carlo (QMC) method is the method to solve the Schrodinger equation by using random numbers. In this study, we developed a new QMC method in which electrons are treated as electronic configurations instead of particles. A merit of this method is that we can avoid the trial wave function dependence that is an important problem of the QMC method. We wrote a parallel program of this new method. The exact solutions were obtained in test calculations.

Research Products

• [Journal Article] Projector Monte Carlo Method Based on Slater Determinants : Test Application to Singlet Excited States of H_2O and LiF (2010)
  • Author(s): Y.Ohtsuka, S.Nagase
  • Journal Title: Chem.Phys.Lett. 485 Pages: 367-370
  • Peer Reviewed
• [Journal Article] Projector Monte Carlo Method Based on Slater Determinants : Test Application to Singlet Excited States of H_2O and LiF (2010)
  • Author(s): Yuhki Ohtsuka, Shigeru Nagase
  • Journal Title: Chemical Physics Letters 485 Pages: 367-370
  • Peer Reviewed
• [Journal Article] Mechanism and Dynamic Correlation Effects in Cycloaddition Reactions of Singlet Difluorocarbene to Alkenes and Disilene (2009)
  • Author(s): X.Gao, Y.Ohtsuka, K.Ishimura, S.Nagase
  • Journal Title: J.Phys.Chem.A 113 Pages: 9852-9860
  • Peer Reviewed
• [Journal Article] Oxidation Unzipping of Stable Nanographenes into Joint Spin-rich Fragments (2009)
  • Author(s): X.Gao, L.Wang, Y.Ohtsuka, D.-E.Jiang, Y.Zhao, S.Nagase, Z.Chen
  • Journal Title: J.Am.Chem.Soc. 131 Pages: 9663-9669
  • Peer Reviewed
• [Journal Article] Oxidation Unzipping of Stable Nanographenes into Joint Spin-rich Fragments (2009)
  • Author(s): X.Gao, L.Wang, Y.Ohtsuka, D.-E.Jiang, Y.Zhao, S.Nagase, Z.Chen
  • Journal Title: Journal of the American Chemical Society 131 Pages: 9663-9669
  • Peer Reviewed
• [Journal Article] Mechanism and Dynamic Correlation Effects in Cycloaddition Reactions of Singlet Difluorocarbene to Alkenes and Disilene (2009)
  • Author(s): X.Gao, Y.Ohtsuka, K.Ishimura, S.Nagase
  • Journal Title: The Journal of Physical Chemistry A 113 Pages: 9852-9860
  • Peer Reviewed
• [Presentation] Projector Monte Carlo method based on Slater determinants (2010)
  • Author(s): Yuhki Ohtsuka, Shigeru Nagase
  • Organizer: 2010環太平洋国際化学会議PACIFICHEM
  • Place of Presentation: ハワイ(口頭発表)
  • Year and Date: 2010-12-18
• [Presentation] Projector Monte Carlo method based on Slater determinants (2010)
  • Author(s): 大塚勇起
  • Organizer: PACIFICHEM 2010
  • Place of Presentation: シェラトンワイキキ(USA)
  • Year and Date: 2010-12-18
• [Presentation] スレーター行列式を用いたプロジェクタモンテカルロ法:高速化のためのアルゴリズム開発 (2009)
  • Author(s): 大塚勇起、永瀬茂
  • Organizer: 第3回分子科学討論会
  • Place of Presentation: 名古屋大学(口頭発表)
  • Year and Date: 2009-09-21
• [Presentation] スレーター行列式を用いたプロジェクタモンテカルロ法:励起状態への応用 (2009)
  • Author(s): 大塚勇起、永瀬茂
  • Organizer: 第12回理論化学討論会
  • Place of Presentation: 東京大学(口頭発表)
  • Year and Date: 2009-05-29
• [Presentation] スレーター行列式を用いたプロジェクタモンテカルロ法:励起状態への応用 (2009)
  • Author(s): 大塚勇起
  • Organizer: 第12回 理論化学討論会
  • Place of Presentation: 東京都・東京大学本郷キャンパス
  • Year and Date: 2009-05-29