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Title: The divide-expand-consolidate coupled cluster scheme: Divide-expand-consolidate coupled cluster

Journal Article · · Wiley Interdisciplinary Reviews: Computational Molecular Science
DOI:https://doi.org/10.1002/wcms.1319· OSTI ID:1565637
 [1];  [1];  [1];  [1];  [1]
  1. Department of Chemistry, Aarhus University, Aarhus Denmark
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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 many core 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.

Research Organization:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); UT-Battelle LLC/ORNL, Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
AC05-00OR22725
OSTI ID:
1565637
Journal Information:
Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 7, Issue 6; ISSN 1759-0876
Publisher:
Wiley
Country of Publication:
United States
Language:
English

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