Nonspherical model density matrices for Rung 3.5 density functionals.

Abstract

"Rung 3.5" exchange-correlation functionals for Kohn-Sham density functional theory depend linearly on the nonlocal one-particle density matrix of the noninteracting Kohn-Sham reference system. Rung 3.5 functionals also require a semilocal model for the one-particle density matrix. This work presents new model density matrices for Rung 3.5 functionals. The… (More)
DOI: 10.1063/1.3675681

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