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On the N-representability and universality of F[ρ] in the Hohenberg-Kohn-Sham version of density functional theory

Abstract:

We discuss two basic problems in the Hohenberg-Kohn-Sham version of density functional theory, HKS-DFT: the first, the N-representability of the functional F[ρ] and, the second, the universality of F[ρ]. In relation to the first, we show that F[ρ] must satisfy N-representability conditions that follow from those on the 2-matrix D2(r1, r2; r′, r′2). In the case of the second, we provide arguments based on the equivalence between ab initio DFT and HKS-DFT to show that the functional F[ρ] is not universal. © 2008 World Scientific Publishing Company.