Thermodynamics as an alternative foundation for zero-temperature density-functional theory and spin-density-functional theory

Nathan Argaman, Guy Makov

Research output: Contribution to journalArticlepeer-review

21 Scopus citations

Abstract

Thermodynamics provides a transparent definition of the free energy of density-functional theory (DFT), and of its derivatives - the potentials, at finite temperatures T. By taking the T → 0 limit, it is shown here that both DFT and spin-dependent DFT (for ground states) suffer from precisely the same benign ambiguities: (a) charge and spin quantization lead to "up to a constant" indeterminacies in the potential and the magnetic field, respectively, and (b) the potential in empty subspaces is undetermined but irrelevant. Surprisingly, these simple facts were inaccessible within the standard formulation, leading to recent discussions of apparent difficulties within spin-DFT.

Original languageEnglish
Pages (from-to)1-4
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume66
Issue number5
DOIs
StatePublished - 1 Aug 2002
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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