Two-level hierarchical parallelization of second-order Møller- plesset perturbation calculations in divide-and-conquer method

Michio Katouda, Masato Kobayashi, Hiromi Nakai, Shigeru Nagase

Research output: Contribution to journalArticle

15 Citations (Scopus)

Abstract

A two-level hierarchical parallelization scheme including the second-order Møller-Plesset perturbation (MP2) theory in the divide-and-conquer method is presented. The scheme is a combination of coarse-grain parallelization assigning each subsystem to a group of processors, with fine-grain parallelization, where the computational tasks for evaluating MP2 correlation energy of the assigned subsystem are distributed among processors in the group. Test calculations demonstrate that the present scheme shows high parallel efficiency and makes MP2 calculations practical for very large molecules.

Original languageEnglish
Pages (from-to)2756-2764
Number of pages9
JournalJournal of Computational Chemistry
Volume32
Issue number13
DOIs
Publication statusPublished - 2011 Oct 1

Keywords

  • divide-and-conquer method
  • electron correlation
  • extended system
  • granularity
  • large molecule
  • linear-scaling method
  • parallel algorithm
  • parallel implementation
  • parallel performance
  • second-order Møller-Plesset perturbation theory

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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