Generalized Kohn-Sham Density-Functional Theory via Effective Action Formalism

Details Generalized Kohn-Sham Density-Functional Theory via Effective Action Formalism Generalized Kohn-Sham Density-Functional Theory via Effective Action Formalism

1997-02-27

arxiv.org/abs/cond-mat/9702247v1

Physics

Condensed Matter

Strongly Correlated Electrons

21 pages, Revtex, submitted to PRB, short version to be presented at 1997 APS March Meeting (S18.03), further information can

Scientific paper

We present a rigorous formulation of generalized Kohn-Sham density-functional theory. This provides a straightforward Kohn-Sham description of many-body systems based not only on particle-density but also on any other observable. We illustrate the formalism for the case of a particle-density based description of a nonrelativistic many-electron system. We obtain a simple diagrammatic expansion of the exchange-correlation functional in terms of Kohn-Sham single-particle orbitals and energies; develop systematic Kohn-Sham formulation for one-electron propagators and many-body excitation energies. This work is ideally suited for practical applications and provides a rigorous basis for a systematic development of the existing body of first-principles calculations in a controllable fashion.

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