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

✍ Scribed by Michio Katouda; Masato Kobayashi; Hiromi Nakai; Shigeru Nagase

Publisher
John Wiley and Sons
Year
2011
Tongue
English
Weight
184 KB
Volume
32
Category
Article
ISSN
0192-8651

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✦ Synopsis

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. © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011

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