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A variational treatment of the occupation numbers in the local-density approximation that incorporates variable pseudoenergies, rather than the Kohn-Sham eigenvalues, into the Fermi-Dirac distribution function is introduced. Iterative gradient algorithms are used for direct variation of the pseudoenergies. Static and quasidynamical simulations on C₂, Al₄, and Al₁₂Mn are presented.
Pederson et al. (Fri,) studied this question.