N-representability in noncollinear spin-polarized density-functional theory.

  title={N-representability in noncollinear spin-polarized density-functional theory.},
  author={David Gontier},
  journal={Physical review letters},
  volume={111 15},
  • D. Gontier
  • Published 29 June 2013
  • Physics
  • Physical review letters
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… 

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