Exchange-Correlation Hole of a Generalized Gradient Approximation for Solids and Surfaces

TL;DR

This paper introduces a new GGA exchange-correlation hole model that satisfies known constraints and accurately describes the properties of solids and surfaces, aligning well with advanced wavevector analysis results.

Contribution

It presents a generalized gradient approximation for the exchange-correlation hole that recovers the PBEsol functional and matches detailed wavevector analysis of surface energies.

Findings

Accurately describes equilibrium properties of solids and surfaces.

Aligns with wavevector analysis of jellium surface energy.

Satisfies known exact constraints.

Abstract

We propose a generalized gradient approximation (GGA) for the angle- and system-averaged exchange-correlation hole of a many-electron system. This hole, which satisfies known exact constraints, recovers the PBEsol (Perdew-Burke-Ernzerhof for solids) exchange-correlation energy functional, a GGA that accurately describes the equilibrium properties of densely packed solids and their surfaces. We find that our PBEsol exchange-correlation hole describes the wavevector analysis of the jellium exchange-correlation surface energy in agreement with a sophisticated time-dependent density-functional calculation (whose three-dimensional wavevector analysis we report here).