The role of electron localization in density functionals

TL;DR

This paper presents a new density functional that accurately captures electron localization effects, improving the modeling of ground-state and time-dependent electronic systems without requiring orbital-dependent potentials.

Contribution

It introduces a novel functional combining exact Kohn-Sham potential limits with a localization measure, enhancing accuracy in electron density and self-interaction correction.

Findings

Accurate self-consistent charge densities achieved.

Effectively models non-local potential steps.

Avoids orbital-dependent potentials for self-interaction correction.

Abstract

We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron localization with a measure of the actual localization. We find accurate self-consistent charge densities, even for systems where the exact exchange-correlation potential exhibits non-local dependence on the density, such as potential steps. We compare our results to the exact KS potential for each system. The self-interaction correction is accurately described, avoiding the need for orbital-dependent potentials.