Proving the Perdew-Burke-Ernzerhof density functional designed for metallic bulk and surface systems

TL;DR

This paper evaluates the PBEsol density functional's accuracy for metallic bulk and surface systems, comparing it with other functionals to assess its performance in predicting physical properties.

Contribution

It provides a systematic assessment of PBEsol's effectiveness for metals, highlighting its comparable accuracy to PBE and other functionals for bulk properties and its surface energy predictions.

Findings

PBEsol closely matches PBE and other functionals for bulk properties.

PBEsol predicts higher surface energies for metal surfaces than PBE and LAG.

PBEsol performs similarly to AM05 for surface energy calculations.

Abstract

We test the accuracy of the revised Perdew-Burke-Ernzerhof exchange-correlation density functional (PBEsol) for metallic bulk and surface systems. It is shown that, on average, PBEsol yields equilibrium volumes and bulk moduli in close agreement with the former generalized gradient approximation (PBE) and two gradient level functionals derived from model system approach (LAG and AM05). On the other hand, for close-packed metal surfaces, PBEsol has the same performance as AM05, giving significantly larger surface energies than PBE and LAG.