How to make electrons avoid each other: a nonlocal radius for strong correlation

TL;DR

This paper introduces a nonlocal radius model for strongly correlated electrons that approximates the strictly correlated electron approach, enabling practical calculations of energies and potentials in three-dimensional systems.

Contribution

It proposes a simple nonlocal generalization of the Wigner-Seitz radius to model exchange-correlation holes in strongly correlated systems, bridging the gap between theory and practical computation.

Findings

Model behaves similarly to strictly correlated electrons

Energies and potentials can be calculated for arbitrary 3D geometries

Results compare favorably with strictly correlated electron treatments

Abstract

We present here a model of the exchange-correlation hole for strongly correlated systems using a simple nonlocal generalization of the Wigner--Seitz radius. The model behaves similarly to the strictly correlated electron approach, which gives the infinitely correlated limit of density functional theory. Unlike the strictly correlated method, however, the energies and potentials of this model can be presently calculated for arbitrary geometries in three dimensions. We discuss how to evaluate the energies and potentials of the nonlocal model, and provide results for many systems where it is also possible to compare to the strictly correlated electron treatment.