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

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

2002-07-02

arxiv.org/abs/cond-mat/0207081v1

Physics

Condensed Matter

Materials Science

RevTeX, to appear in Phys. Rev.B

Scientific paper

10.1103/PhysRevB.66.052413

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 to 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.

Affiliated with

Also associated with

No associations

Rating

Thermodynamics as an alternative foundation for zero-temperature density functional theory and spin density functional theory does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Thermodynamics as an alternative foundation for zero-temperature density functional theory and spin density functional theory, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Thermodynamics as an alternative foundation for zero-temperature density functional theory and spin density functional theory will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-632517