The relationship between the densities of ground-state wave functions (i.e., the minimizers of the Rayleigh--Ritz (RR) variation principle) and the ground-state densities in density-functional theory (i.e., the minimizers of the Hohenberg--Kohn (HK)
variation principle) is studied within the framework of convex conjugation, in a generic setting covering molecular systems, solid-state systems, and more. Having introduced admissible density functionals as functionals that produce the exact ground ground-state energy for a given external potential by minimizing over densities in the HK variation principle, necessary sufficient conditions on such functionals are established to ensure that the RR ground-state densities and the HK ground-state densities are identical. We apply the results to molecular systems in the BO-approximation. For any given potential $v in L^{3/2}(mathbb{R}^3) + L^{infty}(mathbb{R}^3)$, we establish a one-to-one correspondence between the mixed ground-state densities of the RR variation principle and the mixed ground-state densities of the HK variation principle when the Lieb density-matrix constrained-search universal density functional is taken as the admissible functional. A similar one-to-one correspondence is established between the pure ground-state densities of the RR variation principle and the pure ground-state densities obtained using the HK variation principle with the Levy--Lieb pure-state constrained-search functional. In other words, all physical ground-state densities (pure or mixed) are recovered with these functionals and no false densities (i.e., minimizing densities that are not physical) exist. The importance of topology (i.e., choice of Banach space of densities and potentials) is emphasized and illustrated. The relevance of these results for current-density-functional theory is examined.
The $N$-representability problem is the problem of determining whether or not there exists $N$-particle states with some prescribed property. Here we report an affirmative solution to the fermion $N$-representability problem when both the density and
paramagnetic current density are prescribed. This problem arises in current-density functional theory and is a generalization of the well-studied corresponding problem (only the density prescribed) in density functional theory. Given any density and paramagnetic current density satisfying a minimal regularity condition (essentially that a von Weizacker-like the canonical kinetic energy density is locally integrable), we prove that there exist a corresponding $N$-particle state. We prove this by constructing an explicit one-particle reduced density matrix in the form of a position-space kernel, i.e. a function of two continuous position variables. In order to make minimal assumptions, we also address mathematical subtleties regarding the diagonal of, and how to rigorously extract paramagnetic current densities from, one-particle reduced density matrices in kernel form.
