Development of accelerated quantum dynamics theory

2008 Fiscal Year Self-evaluation Report

• Project/Area Number: 18066016
• Research Category: Grant-in-Aid for Scientific Research on Priority Areas
• Allocation Type: Single-year Grants
• Review Section: Science and Engineering
• Research Institution: Waseda University
• Principal Investigator: NAKAI Hiromi Waseda University, 理工学術院, 教授 (00243056)
• Project Period (FY): 2006 – 2009
• Keywords: 量子効果 / 核・電子軌道理論 / 非経験的分子動力学法 / エネルギー密度解析 / 高速化 / 高精度化

Research Abstract

本研究では、従来発展してきた電子状態理論に対して、原子核の量子的な振る舞いを考慮したダイナミックスの新理論を構築することを目的とする。具体的には、(I)電子状態理論と分子動力学法を組み合わせた、非経験的分子動力学(AIMD)法の方法論的な発展、(II)核と電子の波動関数の同時決定が可能な、核・電子軌道(NOMO)理論の拡張を行う。また、これらの理論により従来取り扱うことが困難であった対象を研究することが可能になると期待される。そこで、(III) 実在系へ新たに開発した理論を適用し、数値検証および応用研究を行っていく。

Research Products

• [Journal Article] Molecular orbital propagation to accelerate self-consistentfield convergence in an ab initio molecular dynamics simulation (2008)
  • Author(s): T. Atsumi and H. Nakai
  • Journal Title: J. Chem. Phys. 128(9) Pages: 094101 1?9
  • Peer Reviewed
• [Journal Article] Alternative linear-scaling methodology for the second-order Moller-Plesset perturbation calculation based on the divide-and-conquer method (2007)
  • Author(s): M. Kobayashi, Y. Imamura, and H. Nakai
  • Journal Title: J. Chem. Phys. 127(7) Pages: 074103 1?8
  • Peer Reviewed
• [Journal Article] Grid-based energy density analysis : Implementation and assessment (2007)
  • Author(s): Y. Imamura, A. Takahashi, and H. Nakai
  • Journal Title: J. Chem. Phys. 126(3) Pages: 034103 1?10
  • Peer Reviewed
• [Journal Article] Hybrid exchange-correlation functional for core, valence, and Rydberg excitations : core-valence-Rydberg B3LYP (2006)
  • Author(s): A. Nakata, Y. Imamura, and H. Nakai
  • Journal Title: J. Chem. Phys. 125(6) Pages: 064109 1?9
  • Peer Reviewed
• [Journal Article] Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory : application of Moller-Plesset perturbation theory (2006)
  • Author(s): M. Hoshino and H. Nakai
  • Journal Title: J. Chem. Phys. 124(19) Pages: 194110 1?10
  • Peer Reviewed
• [Presentation] Acceleration of SCF convergence in ab initio direct molecular dynamics simulations (2008)
  • Author(s): H. Nakai
  • Organizer: Theory and Applications of Computational Chemistry (TACC) 2008
  • Place of Presentation: Shanghai, China
  • Year and Date: 20080923-27
• [Presentation] Development of linear scaling electronic structure calculations based on divide-andconquer method (2008)
  • Author(s): H. Nakai
  • Organizer: The 8th Congress of the World Association of Theoretical and Computational Chemists (WATOC2008)
  • Place of Presentation: Sydney Convention and Exhibition Centre at Darling Harbour (Sydney, Australia)
  • Year and Date: 20080914-19
• [Presentation] Excited states for degenerate systems (2008)
  • Author(s): H. Nakai
  • Organizer: The 13th International Workshop on Quantum Systems in Chemistry and Physics (QSCP-XIII)
  • Place of Presentation: Michigan State University (East Lansing, MI, USA)
  • Year and Date: 20080706-12
• [Presentation] Extension of divide-and-conquer Method to Correlated Wave Function Theory (2007)
  • Author(s): H. Nakai
  • Organizer: 3rd Asia-Pacific Conference on Theoretical & Computational Chemistry (APCTCC)
  • Place of Presentation: Beijing, P.R. China
  • Year and Date: 20070922-26
• [Presentation] Development of rigorous nonadiabatic theory and its applications (2006)
  • Author(s): H. Nakai
  • Organizer: The 11th Quantum Systems in Chemistry and Physics (QSCP-XI)
  • Place of Presentation: St. Petersburg, Russia
  • Year and Date: 20060820-25
• [Book] 化学の領域を広げる巨大分子の電子状態計算 (化学, 64 (1),38?42) (2009)
  • Author(s): 小林正人,中井浩巳
• [Book] メソ物質設計のための線形スケーリング量子化学計算 (化学と工業,61 (10), 961) (2008)
  • Author(s): 中井浩巳
• [Book] エネルギー密度解析による表面モデルの検証および触媒作用の解明 (触媒, 50 (7),601?607) (2008)
  • Author(s): 中井浩巳, 菊池那明, 今村穣
• [Book] New expression of the chemical bond in hydrides using atomization energies (Adv. Quant. Chem., 54, 145-160) (2008)
  • Author(s): Y. Shinzato, H. Yukawa, M. Morinaga, T. Baba, H. Nakai
• [Book] Nuclear orbital plus molecular orbital (NOMO) theory : Simultaneous determination of nuclear and electronic wave functions without Born-Oppenheimer approximation (Int. J. Quant. Chem. 107, 2849?2869) (2007)
  • Author(s): H. Nakai