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