General operator ground-state expectation values in the Hohenberg-Kohn-Sham density-functional formalism

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Abstract

Explicit density functionals are constructed for the ground-state expectation values of arbitrary quantum-mechanical operators in terms of the solutions of the Kohn-Sham self-consistent equations and well-defined correction terms. The one-particle Green function, and consequently quasiparticle excitation energies, and the one-particle density matrix are, for example, expressible in this way. Implications for the practice of electronic structure calculations are discussed.

Original languageEnglish
Pages (from-to)5912-5918
Number of pages7
JournalPhysical Review B
Volume27
Issue number10
DOIs
Publication statusPublished - 1983 Jan 1
Externally publishedYes

ASJC Scopus subject areas

  • Condensed Matter Physics

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