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

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).

7 pages, 9 figures

References in corpus (5)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Relevance of the slowly-varying electron gas to atoms, molecules, and solids
• High-Level Correlated Approach to the Jellium Surface Energy, Without Uniform-Electron-Gas Input
• Wavevector analysis of the jellium exchange-correlation surface energy in the random-phase approximation: detailed support for nonempirical density functionals