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
Hauptverfasser: Dieterich, Johannes M., Krisiloff, David B., Gaenko, Alexander, Libisch, Florian, Windus, Theresa L., Gordon, Mark S., Carter, Emily A.
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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.
ISSN:0010-4655
1879-2944
DOI:10.1016/j.cpc.2014.08.016