A Quantum Chemical Approach to Free Energy Calculation for Chemical Reactions in Condensed System: Combination of a Quantum Chemical Method with a Theory of Statistical Mechanics

Hideaki Takahashi, Nobuyuki Matubayasi, Masayoshi Nakano

研究成果: Chapter

3 被引用数 (Scopus)

抄録

A recent development to compute free energy changes associated with chemical processes in condensed phase has been reviewed. The methodology is based on the hybrid quantum mechanical/molecular mechanical (QM/MM) approach combined with the novel theory of solutions, where the electronic structure calculation in the QM subsystem is conducted by the Kohn–Sham density functional theory (KS-DFT) utilizing the real-space grids to represent the one-electron orbitals, while the distribution functions for MM molecules needed to compute the free energy change of interest are constructed in terms of the QM/MM interaction energies. The following sections are devoted to the overview of the existing methodologies for the free energy calculation for chemical event and to the detailed description of the real-space-based DFT as well as the theory of solutions. Next we present a theory to combine the quantum mechanics with the statistical mechanics, where an emphasis will be placed on the treatment of the many-body interaction inherent with the quantum mechanical object. Finally, the several applications of the methodology to the solution system are presented to demonstrate the accuracy and efficiency of the method.

本文言語English
ホスト出版物のタイトルChallenges and Advances in Computational Chemistry and Physics
出版社Springer
ページ455-505
ページ数51
DOI
出版ステータスPublished - 2008 1月 1
外部発表はい

出版物シリーズ

名前Challenges and Advances in Computational Chemistry and Physics
6
ISSN(印刷版)2542-4491
ISSN(電子版)2542-4483

ASJC Scopus subject areas

  • コンピュータ サイエンスの応用
  • 化学(その他)
  • 物理学および天文学(その他)

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