Poisson equation in the Kohn-Sham Coulomb problem

  • Manby, F. R.
  • Knowles, Peter James
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Publication date
January 2001
Publisher
American Physical Society (APS)

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

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