The divide–expand–consolidate coupled cluster scheme

Thomas Kjærgaard, Pablo Baudin, Dmytro Bykov, Kasper Kristensen, Poul Jørgensen

Research output: Contribution to journal/Conference contribution in journal/Contribution to newspaperJournal articleResearchpeer-review

Abstract

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. WIREs Comput Mol Sci 2017, 7:e1319. doi: 10.1002/wcms.1319. For further resources related to this article, please visit the WIREs website.

Original languageEnglish
Article numbere1319
JournalWiley Interdisciplinary Reviews: Computational Molecular Science
Volume7
Issue6
Number of pages16
ISSN1759-0876
DOIs
Publication statusPublished - 2017

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