Testing density-functional approximations on a lattice and the limits of the related Hohenberg-Kohn-type theorem

TL;DR

This paper introduces a metric-space approach to evaluate density-functional approximations and tests the Hohenberg-Kohn theorem's validity on lattice models, revealing limitations of potential-based assessments.

Contribution

It develops a new metric-based method to quantify the accuracy of density-functional approximations and explores the theorem's applicability on fermionic lattices.

Findings

Potential distance can misjudge LDA performance.

Wave function and density distances are consistent and sensitive.

The method predicts regimes of LDA success and failure.

Abstract

We present a metric-space approach to quantify the performance of density-functional approximations for interacting many-body systems and to explore the validity of the Hohenberg-Kohn-type theorem on fermionic lattices. This theorem demonstrates the existence of one-to-one mappings between particle densities, wave functions and external potentials. We then focus on these quantities, and quantify how far apart in metric space the approximated and exact ones are. We apply our method to the one-dimensional Hubbard model for different types of external potentials, and assess its validity on one of the most used approximations in density-functional theory, the local density approximation (LDA). We find that the potential distance may have a very different behaviour from the density and wave function distances, in some cases even providing the wrong assessments of the LDA performance trends. We attribute this to the systems reaching behaviours which are borderline for the applicability of the one-to-one correspondence between density and external potential. On the contrary the wave function and density distances behave similarly and are always sensitive to system variations. Our metric-based method correctly predicts the regimes where the LDA performs fairly well and the regimes where it fails. This suggests that our method could be a practical tool for testing the efficiency of density-functional approximations.