Exact and approximate Density Functionals for a one-dimensional lattice

FUKS, JOHANNA I.; LUBASCH, MICHAEL; RUBIO, ANGEL; CIRAC, IGNACIO

Cordoba

Taller; Cuantos 2018; 2018

Universidad Nacional de Cordoba

We propose a systematic procedure for the approximation of density functionals in density functional theory that consists of two parts. First, for the efficient approximation of a general density functional,we introduce an efficient ansatz whose non-locality can be increased systematically. Second, we present a fitting strategy that is based on systematically increasing a reasonably chosen set of training densities. We investigate our procedure in the context of strongly correlated fermions on a one-dimensional lattice in which we compute accurate training densities with the help of matrix product states. Focusing on the exchange-correlation energy, we demonstrate how an efficient approximation can be found that includes and systematically improves beyond the local density approximation. Importantly, this systematic improvement is shown for target densities that are quite different fromthe training densities.