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Shared-memory parallelization of a local correlation multi-reference CI program

TitleShared-memory parallelization of a local correlation multi-reference CI program
Publication TypeJournal Article
Year of Publication2014
AuthorsDieterich, JM, Krisiloff, DB, Gaenko, A, Libisch, F, Windus, TL, Gordon, MS, Carter, EA
JournalComputer Physics Communications
Date Published12
Type of ArticleArticle
ISBN Number0010-4655
Accession NumberWOS:000344824900013
Keywordsbasis, basis sets, Dioxirane, doubles configuration-interaction, electron correlation methods, gaussian-type, group graphical approach, Local correlation, molecular-orbital methods, Multi reference, Multi-reference configuration interaction, organic-molecules, Parallelization, reactivity, Shared memory, singles

We present a shared-memory parallelization of our open-source, local correlation multi-reference framework, TigerCl. 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. (c) 2014 Elsevier B.V. All rights reserved.

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