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Poisson equation in the Kohn-Sham Coulomb problem

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PHYSICAL REVIEW LETTERS
卷 87, 期 16, 页码 -

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AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.87.163001

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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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