Two-level hierarchical parallelization of second-order Møller-Plesset perturbation calculations in divide-and-conquer method
Copyright © 2011 Wiley Periodicals, Inc.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 32(2011), 13 vom: 15. Okt., Seite 2756-64 |
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| Weitere Verfasser: | , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2011
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't |
| Zusammenfassung: | Copyright © 2011 Wiley Periodicals, Inc. 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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| Beschreibung: | Date Completed 08.11.2011 Date Revised 22.07.2011 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.21855 |