title: Two-level hierarchical parallelization of second-order Møller-Plesset perturbation calculations in divide-and-conquer method.
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.
authors: Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, Okazaki 444-8585, Japan.
authors: Michio
authors: M
authors: Katouda
authors: Masato
authors: M
authors: Kobayashi
authors: Hiromi
authors: H
authors: Nakai
authors: Shigeru
authors: S
authors: Nagase
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D004583:Electrons; D008956:Models, Chemical; D013816:Thermodynamics