Solving lattice density functionals close to the Mott regime

Abstract

We study a lattice version of the local density approximation (LDA) based on Behte ansatz (BALDA). Contrary to what happens in Density Functional Theory (DFT) in the continuum and despite its name, BALDA displays some very non-local features and it has a discontinuous functional derivative. The same features prevent the convergence of the self-consistent Kohn-Sham cycle thus hindering the study of BALDA solutions close to a Mott phase or in the Coulomb blockade regime. Here we propose a numerical approach which, differently from previous works, does not introduce ad hoc parameters to smear out the singularity. Our results are relevant for all lattice models where BALDA is applied ranging from Kondo systems to harmonically trapped Hubbard fermions. As an example we apply the method to the study of a one-dimensional lattice model with Hubbard interaction and a staggered potential which can be driven from an ionic to a Mott insulating state. In the Mott regime the presence of a "vacuum" allows us to calculate the different contribution to the gap and to highlight an ultranonlocality of BALDA.