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Poisson equation in the Kohn-Sham Coulomb problem
1School of Chemistry, University of Birmingham, Edgbaston, Birmingham B15 2TT, United Kingdom.
Physical Review Letters
|November 3, 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.