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

    13 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

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    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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