WIREs: Computational Molecular Science
WIREs: Computational Molecular Science
5 years ago

The divide–expand–consolidate coupled cluster scheme

The divide–expand–consolidate coupled cluster scheme
Kasper Kristensen, Dmytro Bykov, Poul Jørgensen, Pablo Baudin, Thomas Kjærgaard
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. For further resources related to this article, please visit the WIREs website. 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.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1002/wcms.1319

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