Nonuniqueness of the Potentials of Spin-Density-Functional Theory

Preprint

7 June 2000

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.cond-mat/0006116

Abstract

It is shown that, contrary to widely held beliefs, the potentials of spin-density-functional theory (SDFT) are not unique functionals of the spin densities. Explicit examples of distinct sets of potentials with the same ground-state densities are constructed, and general arguments that uniqueness should not occur in SDFT and other generalized density-functional theories are given. As a consequence, various types of applications of SDFT require significant corrections or modifications.

Keywords

DENSITY FUNCTIONAL THEORIES
SPIN DENSITY FUNCTIONAL
POTENTIALS OF SPIN
STATE DENSITIES
MODIFICATIONS
NONUNIQUENESS
THEORIES
SDFT

All Related Versions

Version 1, 2000-06-07, ArXiv
Published version: Physical Review Letters, 86 (24), 5546.

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