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Exact non-additive kinetic potentials in realistic chemical systems
Journal of Chemical Physics
In methods based on frozen-density embedding theory or subsystem formulation of density functional theory, the non-additive kinetic potential (v nad t (r)) needs to be approximated. Since v nad t (r) is defined as a bifunctional, the common strategies rely on approximating v nad t [ρ A , ρ B ](r). In this work, the exact potentials (not bifunctionals) are constructed for chemically relevant pairs of electron densities (ρ A and ρ B ) representing: dissociating molecules, two parts of a moleculedoi:10.1063/1.4749573 pmid:22957558 fatcat:gcfhid2iqrf4tnmc3zrwirwaz4