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Journal article

Legendre-transform functionals for spin-density-functional theory

Abstract

We provide a rigorous proof that the Hohenberg-Kohn theorem holds for spin densities by extending Lieb's Legendre-transform formulation to spin densities. The resulting spin-density-functional theory resolves several troublesome issues. Most importantly, the present paper provides an explicit construction for the spin potentials at any point along the adiabatic connection curve, thus providing a formal basis for the use of exchange-correlation …

Authors

Ayers PW; Yang W

Journal

The Journal of Chemical Physics, Vol. 124, No. 22,

Publisher

AIP Publishing

Publication Date

June 14, 2006

DOI

10.1063/1.2200884

ISSN

0021-9606