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Excitations and benchmark ensemble density functional theory for two electrons
2014
Journal of Chemical Physics
A new method for extracting ensemble Kohn-Sham potentials from accurate excited state densities is applied to a variety of two electron systems, exploring the behavior of exact ensemble density functional theory. The issue of separating the Hartree energy and the choice of degenerate eigenstates is explored. A new approximation, spin eigenstate Hartree-exchange (SEHX), is derived. Exact conditions that are proven include the signs of the correlation energy components, the virial theorem for
doi:10.1063/1.4872255
pmid:24832349
fatcat:eev3rp7bazcwpp4gfj3ffgao34