The many-body exchange-correlation hole at metal surfaces

TL;DR

This paper investigates the exchange-correlation hole density at metal surfaces using many-body theory, revealing detailed spatial characteristics and validating local density approximations for on-top correlation holes.

Contribution

It provides a comprehensive analysis of the exchange-correlation hole at jellium surfaces within the RPA, including contour plots and energy densities, and compares with density-functional approximations.

Findings

On-top correlation hole is well described by local and semilocal functionals.

Main exchange-correlation hole for electrons outside the surface is localized at the image plane.

Detailed contour plots of exchange-only and exchange-correlation hole densities are presented.

Abstract

We present a detailed study of the coupling-constant-averaged exchange-correlation hole density at a jellium surface, which we obtain in the random-phase approximation (RPA) of many-body theory. We report contour plots of the exchange-only and exchange-correlation hole densities, the integration of the exchange-correlation hole density over the surface plane, the on-top correlation hole, and the energy density. We find that the on-top correlation hole is accurately described by local and semilocal density-functional approximations. We also find that for electrons that are localized far outside the surface the main part of the corresponding exchange-correlation hole is localized at the image plane.