Local response dispersion method. II. Generalized multicenter interactions

Takeshi Sato*, Hiromi Nakai

*この研究の対応する著者

研究成果: Review article査読

76 被引用数 (Scopus)

抄録

Recently introduced local response dispersion method [T. Sato and H. Nakai, J. Chem. Phys. 131, 224104 (2009)], which is a first-principles alternative to empirical dispersion corrections in density functional theory, is implemented with generalized multicenter interactions involving both atomic and atomic pair polarizabilities. The generalization improves the asymptote of intermolecular interactions, reducing the mean absolute percentage error from about 30% to 6% in the molecular C6 coefficients of more than 1000 dimers, compared to experimental values. The method is also applied to calculations of potential energy curves of molecules in the S22 database [P. Jurečka, Phys. Chem. Chem. Phys. 8, 1985 (2006)]. The calculated potential energy curves are in a good agreement with reliable benchmarks recently published by Molnar [J. Chem. Phys. 131, 065102 (2009)]. These improvements are achieved at the price of increasing complexity in the implementation, but without losing the computational efficiency of the previous two-center (atom-atom) formulation. A set of different truncations of two-center and three- or four-center interactions is shown to be optimal in the cost-performance balance.

本文言語English
論文番号194101
ジャーナルJournal of Chemical Physics
133
19
DOI
出版ステータスPublished - 2010 11 21

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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