Poisson equation in the Kohn-Sham Coulomb problem

FR Manby, PJ Knowles*

*Corresponding author for this work

Research output: Contribution to journalArticle (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 languageEnglish
Pages (from-to)art. no.-163001
Number of pages3
JournalPhysical Review Letters
Volume87
Issue number16
Publication statusPublished - 15 Oct 2001

Keywords

  • BASIS-SETS
  • ENERGIES

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