<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>N</mml:mi></mml:math>-Representability in Noncollinear Spin-Polarized Density-Functional Theory

Abstract

The N-representability problem for noncollinear spin-polarized densities was left open in the pioneering work of von Barth and Hedin [J. Phys. C 5, 1629 (1972)] setting up the Kohn-Sham density-functional theory for magnetic compounds. In this Letter, we demonstrate that, contrarily to the nonpolarized case, the sets of pure and mixed state N-representable densities are different in general. We provide a simple characterization of the latter by means of easily checkable necessary and sufficient conditions on the components ρ(αβ)(r) of the spin-polarized density.