Variational derivation of density functional theory

Details Variational derivation of density functional theory Variational derivation of density functional theory

2003-09-04

arxiv.org/abs/cond-mat/0309111v1

Physics

Condensed Matter

Submitted to PhysRevB

Scientific paper

It is shown here that Kohn-Sham equations cannot be derived from Hohenberg-Kohn theory without an additional postulate. Assuming that a functional derivative with respect to total electron density exists leads in general to a theory inconsistent with the exclusion principle. A mathematically and physically correct variational theory of the Kohn-Sham model can be developed using functional derivatives with respect to orbital densities. These partial (G\^ateaux) derivatives can be constructed explicitly from general N-electron theory and are defined throughout the orbital Hilbert space. This theory is consistent with the local density approximation (LDA), but does not in general imply multiplicative local exchange-correlation potentials. Progress beyond the LDA in condensed-matter physics requires development of methodology for nonlocal exchange and correlation potentials.

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