Shared-memory parallelization of a local correlation multi-reference CI program
We present a shared-memory parallelization of our open-source, local correlation multi-reference framework, TigerCI. Benchmarks of the total parallel speedup show a reasonable scaling for typical modern computing system setups. The efficient use of available computing resources will extend simulatio...
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Veröffentlicht in: | Computer physics communications 2014-12, Vol.185 (12), p.3175-3188 |
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Hauptverfasser: | , , , , , , |
Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | We present a shared-memory parallelization of our open-source, local correlation multi-reference framework, TigerCI. Benchmarks of the total parallel speedup show a reasonable scaling for typical modern computing system setups. The efficient use of available computing resources will extend simulations on this high level of theory into a new size regime. We demonstrate our framework using local-correlation multireference computations of alkyl-substituted dioxirane and solvated methyl nitrene as examples. |
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ISSN: | 0010-4655 1879-2944 |
DOI: | 10.1016/j.cpc.2014.08.016 |