N-Representability in Noncollinear Spin-Polarized Density-Functional Theory

David Gontier
2013 Physical Review Letters  
The N-representability problem for non-collinear spin-polarized densities was left open in the pioneering work of von Barth and Hedin setting up the Kohn-Sham density functional theory for magnetic compounds. In this letter, we demonstrate that, contrarily to the non-polarized 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 () of the spin-polarized density.
doi:10.1103/physrevlett.111.153001 pmid:24160594 fatcat:2ugjvwhezna7hpa23eusneq5v4