On the relation between the Hartree-Fock and Kohn-Sham approaches

Details On the relation between the Hartree-Fock and Kohn-Sham approaches On the relation between the Hartree-Fock and Kohn-Sham approaches

2004-02-05

arxiv.org/abs/cond-mat/0402154v2

Physics Letters A 330, 10 (2004).

Physics

Condensed Matter

Other Condensed Matter

7 pages, ReVtex, revised and accepted by Physics Letters A

Scientific paper

10.1016/j.physleta.2004.07.044

We show that the Hartree-Fock (HF) results cannot be reproduced within the framework of Kohn-Sham (KS) theory because the single-particle densities of finite systems obtained within the HF calculations are not $v$-representable, i.e., do not correspond to any ground state of a $N$ non-interacting electron systems in a local external potential. For this reason, the KS theory, which finds a minimum on a different subset of all densities, can overestimate the ground state energy, as compared to the HF result. The discrepancy between the two approaches provides no grounds to assume that either the KS theory or the density functional theory suffers from internal contradictions.

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