Premium
The divide–expand–consolidate coupled cluster scheme
Author(s) -
Kjærgaard Thomas,
Baudin Pablo,
Bykov Dmytro,
Kristensen Kasper,
Jørgensen Poul
Publication year - 2017
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.1319
Subject(s) - software portability , coupled cluster , massively parallel , computer science , cluster (spacecraft) , scheme (mathematics) , electronic structure , linear scale , software , range (aeronautics) , ab initio , computational science , parallel computing , theoretical computer science , computational chemistry , physics , chemistry , molecule , materials science , mathematics , quantum mechanics , mathematical analysis , geodesy , composite material , programming language , geography
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