Density functionals for coulomb systems

Elliott H. Lieb

Research output: Contribution to journalArticlepeer-review

761 Scopus citations

Abstract

This paper has three aims: (i) To discuss some of the mathematical connections between N‐particle wave functions ψ and their single‐particle densities ρ (x). (ii) To establish some of the mathematical underpinnings of “universal density functional” theory for the ground state energy as begun by Hohenberg and Kohn. We show that the HK functional is not defined for all ρ and we present several ways around this difficulty. Several less obvious problems remain, however. (iii) Since the functional mentioned above is not computable, we review examples of explicit functionals that have the virtue of yielding rigorous bounds to the energy.

Original languageEnglish (US)
Pages (from-to)243-277
Number of pages35
JournalInternational Journal of Quantum Chemistry
Volume24
Issue number3
DOIs
StatePublished - Sep 1983

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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