An effective energy gradient expression for divide-and-conquer second-order Møller-Plesset perturbation theory

Masato Kobayashi*, Hiromi Nakai

*この研究の対応する著者

研究成果: Article査読

22 被引用数 (Scopus)

抄録

We recently proposed a linear-scaling evaluation scheme for the second-order Møller-Plesset perturbation (MP2) energy based on the divide-and-conquer (DC) method [M. Kobayashi, Y. Imamura, and H. Nakai, J. Chem. Phys. 127, 074103 (2007)10.1063/1.2761878]. In this paper, we propose an approximate but effective expression for the first derivative of the DC-MP2 energy. The present scheme evaluates the one- and two-body density matrices, which appear in the MP2 gradient formula, in the DC manner; that is, the entire matrix is obtained as the sum of subsystem matrices masked by the partition matrix. Therefore, the method requires solving only the local Z-vector equations. Illustrative applications to three types of systems, peptides, Si surface model, and delocalized polyenes, reveal the effectiveness of the present method.

本文言語English
論文番号044102
ジャーナルJournal of Chemical Physics
138
4
DOI
出版ステータスPublished - 2013 1 28

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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