Poisson equation in the Kohn-Sham Coulomb problem

FR Manby; PJ Knowles

Poisson equation in the Kohn-Sham Coulomb problem

FR Manby, PJ Knowles^*

^*Corresponding author for this work

School of Chemistry

Research output: Contribution to journal › Article (Academic Journal) › peer-review

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
Number of pages	3
Journal	Physical Review Letters
Volume	87
Issue number	16
Publication status	Published - 15 Oct 2001

Keywords

BASIS-SETS
ENERGIES

Cite this

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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.",

keywords = "BASIS-SETS, ENERGIES",

author = "FR Manby and PJ Knowles",

year = "2001",

month = oct,

day = "15",

language = "English",

volume = "87",

pages = "art. no.--163001",

journal = "Physical Review Letters",

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publisher = "American Physical Society (APS)",

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T1 - Poisson equation in the Kohn-Sham Coulomb problem

AU - Manby, FR

AU - Knowles, PJ

PY - 2001/10/15

Y1 - 2001/10/15

N2 - 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.

AB - 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.

KW - BASIS-SETS

KW - ENERGIES

M3 - Article (Academic Journal)

VL - 87

SP - art. no.-163001

JO - Physical Review Letters

JF - Physical Review Letters

SN - 0031-9007

IS - 16

ER -