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Auxiliary basis expansions for large-scale electronic structure calculations

Date

Authors

Jung, Yousung

Sodt, Alex

Gill, Peter

Head-Gordon, Martin

Publisher

National Academy of Sciences (USA)

Abstract

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

Keywords

Keywords: alkane; hydrocarbon; article; calculation; coulometry; density functional theory; electronics; mathematical analysis; priority journal; structure analysis; Alkanes; Biophysics; Chemistry; Electrons; Kinetics; Models, Statistical; Models, Theoretical; Mole Density fitting; Linear scaling; Resolution of the identity

URI

http://hdl.handle.net/1885/78767

Collections

ANU Research Publications

Source

PNAS - Proceedings of the National Academy of Sciences of the United States of America

Type

Journal article

DOI

10.1073/pnas.0408475102

Restricted until

2037-12-31

Downloads

File

Description

01_Jung_Auxiliary_basis_expansions_for_2005.pdf (647.61 KB)

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