Poisson equation in the Kohn-Sham Coulomb problem

FR Manby; Peter Knowles

Poisson equation in the Kohn-Sham Coulomb problem

FR Manby
, Peter Knowles

Chemistry

Research output: Contribution to journal › Article

52 Citations (Scopus)

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.

Original language	English
Pages (from-to)	art. no.-163001
Journal	Physical Review Letters
Volume	8716
Issue number	16
Publication status	Published - 1 Oct 2001

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title = "Poisson equation in the Kohn-Sham Coulomb problem",

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.",

author = "FR Manby and Peter Knowles",

year = "2001",

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language = "English",

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AU - Knowles, Peter

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SN - 1079-7114

VL - 8716

SP - art. no.-163001

JO - Physical Review Letters

JF - Physical Review Letters

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ER -

Poisson equation in the Kohn-Sham Coulomb problem

Abstract

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