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

Masato Kobayashi, Hiromi Nakai

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

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.

Original languageEnglish
Article number044102
JournalJournal of Chemical Physics
Volume138
Issue number4
DOIs
Publication statusPublished - 2013 Jan 28

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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