Hybrid-Parallel Formulation Of Fundamental Quantum-Chemical Algorithms
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 ef...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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AGH University of Science and Technology Press
2011-01-01
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| Series: | Computer Science |
| Subjects: | |
| Online Access: | http://journals.agh.edu.pl/csci/article/download/100/63 |
| _version_ | 1818322084251566080 |
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| author | Grzegorz Mazur Marcin Makowski Dawid Kuna |
| author_facet | Grzegorz Mazur Marcin Makowski Dawid Kuna |
| author_sort | Grzegorz Mazur |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-13T10:51:10Z |
| format | Article |
| id | doaj.art-8aee78ed79014648991383aee6b6e621 |
| institution | Directory Open Access Journal |
| issn | 1508-2806 |
| language | English |
| last_indexed | 2024-12-13T10:51:10Z |
| publishDate | 2011-01-01 |
| publisher | AGH University of Science and Technology Press |
| record_format | Article |
| series | Computer Science |
| spelling | doaj.art-8aee78ed79014648991383aee6b6e6212022-12-21T23:49:50ZengAGH University of Science and Technology PressComputer Science1508-28062011-01-011216310.7494/csci.2011.12.0.163Hybrid-Parallel Formulation Of Fundamental Quantum-Chemical AlgorithmsGrzegorz Mazur0Marcin Makowski1Dawid Kuna2Jagiellonian UniversityJagiellonian UniversityAGH University of Science and TechnologyHybrid-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.http://journals.agh.edu.pl/csci/article/download/100/63computational chemistry; parallelization |
| spellingShingle | Grzegorz Mazur Marcin Makowski Dawid Kuna Hybrid-Parallel Formulation Of Fundamental Quantum-Chemical Algorithms Computer Science computational chemistry; parallelization |
| title | Hybrid-Parallel Formulation Of Fundamental Quantum-Chemical Algorithms |
| title_full | Hybrid-Parallel Formulation Of Fundamental Quantum-Chemical Algorithms |
| title_fullStr | Hybrid-Parallel Formulation Of Fundamental Quantum-Chemical Algorithms |
| title_full_unstemmed | Hybrid-Parallel Formulation Of Fundamental Quantum-Chemical Algorithms |
| title_short | Hybrid-Parallel Formulation Of Fundamental Quantum-Chemical Algorithms |
| title_sort | hybrid parallel formulation of fundamental quantum chemical algorithms |
| topic | computational chemistry; parallelization |
| url | http://journals.agh.edu.pl/csci/article/download/100/63 |
| work_keys_str_mv | AT grzegorzmazur hybridparallelformulationoffundamentalquantumchemicalalgorithms AT marcinmakowski hybridparallelformulationoffundamentalquantumchemicalalgorithms AT dawidkuna hybridparallelformulationoffundamentalquantumchemicalalgorithms |