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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
Volume185
Pagination3175-3188
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
Abstract

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.

DOI10.1016/j.cpc.2014.08.016
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Chemical Physics

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