Quantal Density Functional Theory of Degenerate States

Details Quantal Density Functional Theory of Degenerate States Quantal Density Functional Theory of Degenerate States

2002-10-06

arxiv.org/abs/cond-mat/0210129v2

Physics

Condensed Matter

Materials Science

10 pages. minor changes made. to appear in PRL

Scientific paper

10.1103/PhysRevLett.90.123001

The treatment of degenerate states within Kohn-Sham density functional theory (KS-DFT) is a problem of longstanding interest. We propose a solution to this mapping from the interacting degenerate system to that of the noninteracting fermion model whereby the equivalent density and energy are obtained via the unifying physical framework of quantal density functional theory (Q-DFT). We describe the Q-DFT of \textit{both} ground and excited degenerate states, and for the cases of \textit{both} pure state and ensemble v-representable densities. This then further provides a rigorous physical interpretation of the density and bidensity energy functionals, and of their functional derivatives, of the corresponding KS-DFT. We conclude with examples of the mappings within Q-DFT.

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