The divide–expand–consolidate coupled cluster scheme

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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 This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Software > Quantum Chemistry

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