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On the resolution of identity Coulomb energy approximation in density functional theory

On the resolution of identity Coulomb energy approximation in density functional theory
On the resolution of identity Coulomb energy approximation in density functional theory
The Resolution of the Identity approximation for the Coulomb (RI-J) energy in Density Functional Theory improves the computational efficiency of large-scale calculations but requires the use of a second, or "auxiliary" basis set. We examine the performance of some of the existing auxiliary basis sets with a variety of basis sets and molecules. We determine the accuracy of the RI-J approximation for these basis sets and suggest criteria for the selection of combinations of basis set and auxiliary basis set.
RI-J, DFT, Coulomb, Auxiliary
0166-1280
229-239
Skylaris, C.-K.
8f593d13-3ace-4558-ba08-04e48211af61
Gaglairdi, L.
b3e10114-6323-4bb0-a18f-4f25d9cf11c2
Handy, N.C.
a268b909-f77c-475a-8c7a-239c4372aa09
Ioannou, A.G.
2966f644-89b3-486f-841f-2558852b5b50
Spencer, S.
ad30ed7a-86f1-40dc-a09d-e1aeb74ba562
Willetts, A.
d24306c3-24c6-42ec-8317-ab5b006357f2
Skylaris, C.-K.
8f593d13-3ace-4558-ba08-04e48211af61
Gaglairdi, L.
b3e10114-6323-4bb0-a18f-4f25d9cf11c2
Handy, N.C.
a268b909-f77c-475a-8c7a-239c4372aa09
Ioannou, A.G.
2966f644-89b3-486f-841f-2558852b5b50
Spencer, S.
ad30ed7a-86f1-40dc-a09d-e1aeb74ba562
Willetts, A.
d24306c3-24c6-42ec-8317-ab5b006357f2

Skylaris, C.-K., Gaglairdi, L., Handy, N.C., Ioannou, A.G., Spencer, S. and Willetts, A. (2000) On the resolution of identity Coulomb energy approximation in density functional theory. Journal of Molecular Structure: THEOCHEM, 501-502, 229-239. (doi:10.1016/S0166-1280(99)00434-0).

Record type: Article

Abstract

The Resolution of the Identity approximation for the Coulomb (RI-J) energy in Density Functional Theory improves the computational efficiency of large-scale calculations but requires the use of a second, or "auxiliary" basis set. We examine the performance of some of the existing auxiliary basis sets with a variety of basis sets and molecules. We determine the accuracy of the RI-J approximation for these basis sets and suggest criteria for the selection of combinations of basis set and auxiliary basis set.

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More information

Published date: 30 May 2000
Keywords: RI-J, DFT, Coulomb, Auxiliary

Identifiers

Local EPrints ID: 39023
URI: http://eprints.soton.ac.uk/id/eprint/39023
ISSN: 0166-1280
PURE UUID: 21e8f280-4b5c-4cbf-b943-3bae06930401
ORCID for C.-K. Skylaris: ORCID iD orcid.org/0000-0003-0258-3433

Catalogue record

Date deposited: 16 Jun 2006
Last modified: 29 Oct 2019 01:48

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