Journal
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
Volume 7, Issue 6, Pages -Publisher
WILEY
DOI: 10.1002/wcms.1319
Keywords
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Funding
- Office of Science of the Department of Energy [DE-AC05-00OR22725]
- European Research Council under the European Unions Seventh Framework Programme/ERC [291371]
- Marie Curie Individual Fellowship [657514]
- Marie Curie Actions (MSCA) [657514] Funding Source: Marie Curie Actions (MSCA)
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The Divide-Expand-Consolidate (DEC) scheme is a linear-scaling and massively parallel framework for high accuracy coupled cluster (CC) calculations on large molecular systems. It is designed as a black-box method, which ensures error control in the correlation energy and molecular properties. DEC is combined with a massively parallel implementation to fully utilize modern manycore architectures providing a fast time to solution. The implementation ensures performance portability and will straightforwardly benefit from new hardware developments. The DEC scheme has been applied to several levels of CC theory and extended the range of application of those methods. (c) 2017 Wiley Periodicals, Inc.
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