Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations

Masato Kobayashi, Hiromi Nakai

Research output: Contribution to journalArticle

110 Citations (Scopus)

Abstract

This paper describes the extension of the linear-scaling divide-and-conquer (DC)-based correlation method to the coupled cluster with singles and doubles excitations (CCSD) theory. In this DC-CCSD method, the CCSD equations are solved for all subsystems including their buffer regions with the use of the subsystem orbitals, which are obtained by the DC-Hartree-Fock method. Then, the correlation energy of the total system is evaluated by summing up the subsystem contributions other than the buffer regions by the energy density analysis technique. Numerical applications demonstrate that the present DC-CCSD gives highly accurate results with drastically less computational costs with regard to the required computer memory, scratch-disk capacity, and calculation time.

Original languageEnglish
Article number044103
JournalJournal of Chemical Physics
Volume129
Issue number4
DOIs
Publication statusPublished - 2008 Aug 15

ASJC Scopus subject areas

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

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