Building Kohn-Sham potentials for ground and excited states

Abstract

We analyze the inverse problem of Density Functional Theory using a regularized variational method. First, we show that given $k$ and a target density $\rho$, there exist potentials having $k^{\text{th}}$ bound mixed states which densities are arbitrarily close to $\rho$. The state can be chosen pure in dimension $d=1$ and without interactions, and we provide numerical and theoretical evidence consistently leading us to conjecture that the same pure representability result holds for $d=2$, but that the set of pure-state $v$-representable densities is not dense for $d=3$. Finally, we present an inversion algorithm taking into account degeneracies, removing the generic blocking behavior of standard ones.