publication . Other literature type . Article . 2001 . Embargo end date: 03 Dec 2004

Poisson equation in the Kohn-Sham Coulomb problem

Manby, F. R.; Knowles, Peter James;
Restricted English
  • Published: 27 Sep 2001
  • Publisher: The American Physical Society
  • Country: United Kingdom
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.
Subjects
arXiv: Condensed Matter::Mesoscopic Systems and Quantum Hall Effect
free text keywords: 530, Quantum mechanics, Physics, Basis set, Quantum, Uniqueness theorem for Poisson's equation, Kohn–Sham equations, Coulomb, Coulomb wave function, Poisson's equation

tol, Bristol BS8 1TS, United Kingdom.

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publication . Other literature type . Article . 2001 . Embargo end date: 03 Dec 2004

Poisson equation in the Kohn-Sham Coulomb problem

Manby, F. R.; Knowles, Peter James;