most citedFractional occupation in Kohn-Sham density-functional theory and the treatment of non-pure-state v-representable densities

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physics.chem-ph2010★ 22 cited

Fractional occupation in Kohn-Sham density-functional theory and the treatment of non-pure-state v-representable densities

Eli Kraisler, Guy Makov, Nathan Argaman +1

In the framework of Kohn-Sham density-functional theory, systems with ground-state densities that are not pure-state v-representable in the non-interacting reference system (PSVR)…