Poisson equation in the Kohn-Sham Coulomb problem

Manby, F. R. and Knowles, Peter James ORCID: https://orcid.org/0000-0003-4657-6331 2001. Poisson equation in the Kohn-Sham Coulomb problem. Physical Review Letters 87 (16) , 163001. 10.1103/PhysRevLett.87.163001

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Abstract

We apply the Poisson equation to the quantum mechanical Coulomb problem for many-particle systems. By introducing a suitable basis set, the two-electron Coulomb integrals become simple overlaps. This offers the possibility of very rapid linear-scaling treatment of the Coulomb contribution to Kohn-Sham theory.

Item Type:	Article
Date Type:	Publication
Status:	Published
Schools:	Chemistry
Additional Information:	3 pp.
Publisher:	American Physical Society
ISSN:	0031-9007
Last Modified:	05 May 2023 17:26
URI:	https://orca.cardiff.ac.uk/id/eprint/1449

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