Phys. Rev. Lett. 87, 163001 (2001) - Poisson Equation in the Kohn-Sham Coulomb Problem

Poisson Equation in the Kohn-Sham Coulomb Problem

F. R. Manby and P. J. Knowles

Phys. Rev. Lett. 87, 163001 – Published 27 September 2001

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.

Received 16 March 2001

DOI:https://doi.org/10.1103/PhysRevLett.87.163001

©2001 American Physical Society

Authors & Affiliations

F. R. Manby^* and P. J. Knowles^†

School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT, United Kingdom

^*Present address: School of Chemistry, University of Bristol, Bristol BS8 1TS, United Kingdom.
^†To whom correspondence should be addressed.

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Vol. 87, Iss. 16 — 15 October 2001

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