Restoring the density-gradient expansion for exchange in solids and surfaces

Abstract

Successful modern generalized gradient approximations (GGA's) are biased toward atomic energies. Restoration of the first-principles gradient expansion for exchange over a wide range of density gradients eliminates this bias. We introduce PBEsol, a revised Perdew-Burke-Ernzerhof GGA that improves equilibrium properties of densely-packed solids and their surfaces.

4 pages, 2 figures

References in corpus (3)

• Theoretical X-Ray Absorption Debye-Waller Factors
• 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

Cited by in corpus (6)

• Density functional with full exact exchange, balanced nonlocality of correlation, and constraint satisfaction
• Proving the Perdew-Burke-Ernzerhof density functional designed for metallic bulk and surface systems
• Exchange-Correlation Hole of a Generalized Gradient Approximation for Solids and Surfaces
• Exact condition on the Kohn-Sham kinetic energy, and modern parametrization of the Thomas-Fermi density
• Collapse of the Electron Gas to Two Dimensions in Density Functional Theory
• Nonempirical Density Functionals Investigated for Jellium: Spin-Polarized Surfaces, Spherical Clusters, and Bulk Linear Response