HYBRID-PARALLEL FORMULATION OF FUNDAMENTAL QUANTUM-CHEMICAL ALGORITHMS

Grzegorz Mazur; Marcin Makowski; Dawid Kuna

doi:10.7494/csci.2011.12.0.163

Authors

Grzegorz Mazur Jagiellonian University
Marcin Makowski Jagiellonian University
Dawid Kuna AGH University of Science and Technology

DOI:

https://doi.org/10.7494/csci.2011.12.0.163

Keywords:

computational chemistry, parallelization

Abstract

Hybrid-parallel variants of Hartree-Fock, Kohn-Sham and Møller-Plesset second-level perturbationtheory are described. Their efficiency with respect to the serial and MPI-basedparallel implementations are measured and briefly analyzed. It is shown that while hybridparallelization provide increased efficiency in all cases, the magnitude of the effect stronglydepends on the features of the particular algorithm.

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Author Biographies

Grzegorz Mazur, Jagiellonian University

Department of Computational Methods in Chemistry
Marcin Makowski, Jagiellonian University

Department of Theoretical Chemistry
Dawid Kuna, AGH University of Science and Technology

ACC CYFRONET AGH

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