Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method

Masato Kobayashi, Yutaka Imamura, Hiromi Nakai

Research output: Contribution to journalArticle

119 Citations (Scopus)

Abstract

A new scheme for obtaining the approximate correlation energy in the divide-and-conquer (DC) method of Yang [Phys. Rev. Lett. 66, 1438 (1991)] is presented. In this method, the correlation energy of the total system is evaluated by summing up subsystem contributions, which are calculated from subsystem orbitals based on a scheme for partitioning the correlation energy. We applied this method to the second-order Møller-Plesset perturbation theory (MP2), which we call DC-MP2. Numerical assessment revealed that this scheme provides a reliable correlation energy with significantly less computational cost than the conventional MP2 calculation.

Original languageEnglish
Article number074103
JournalJournal of Chemical Physics
Volume127
Issue number7
DOIs
Publication statusPublished - 2007 Aug 27

ASJC Scopus subject areas

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

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