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Auxiliary basis expansions for large-scale electronic structure calculations

Jung, Yousung; Sodt, Alex; Gill, Peter; Head-Gordon, Martin

Description

One way to reduce the computational cost of electronic structure calculations is to use auxiliary basis expansions to approximate four-center integrals in terms of two- and three-center integrals, usually by using the variationally optimum Coulomb metric

CollectionsANU Research Publications
Date published: 2005
Type: Journal article
URI: http://hdl.handle.net/1885/78767
Source: PNAS - Proceedings of the National Academy of Sciences of the United States of America
DOI: 10.1073/pnas.0408475102

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