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

Michio Katouda, Masato Kobayashi, Hiromi Nakai, Shigeru Nagase

研究成果: Article査読

16 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)2756-2764
ページ数9
ジャーナルJournal of Computational Chemistry
32
13
DOI
出版ステータスPublished - 2011 10

ASJC Scopus subject areas

  • 化学 (全般)
  • 計算数学

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