Two-level hierarchical parallelization of second-order Møller-Plesset perturbation calculations in divide-and-conquer method
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Updated: May 31, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Michio Katouda1, Masato Kobayashi, Hiromi Nakai
1Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Okazaki 444-8585, Japan.
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.
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