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 (11)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
• Edge Electron Gas
• Analytical expressions for the local-field factor G(q) and the exchange-correlation kernel K_{xc}(r) of the homogeneous electron gas
• 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
• Jellium surface energy beyond the local-density approximation: Self-consistent-field calculations
• Surface energy of a bounded electron gas: Analysis of the accuracy of the local-density approximation via ab initio self-consistent-field calculations
• Metal Surface Energy: Persistent Cancellation of Short-Range Correlation Effects beyond the Random-Phase Approximation
• Wavevector analysis of the jellium exchange-correlation surface energy in the random-phase approximation: detailed support for nonempirical density functionals

Cited by in corpus (13)

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• Relativity and the lead-acid battery
• Gradient-dependent density functionals of the PBE type for atoms, molecules and solids
• Interpretation of van der Waals density functionals
• Performance of Tao-Mo semilocal density functional in projector-augmented-wave method
• Assessing the performance of the recent non-empirical semilocal density functionals on describing the lattice constants, bulk moduli and cohesive energies of alkali, alkaline-earth, and transition metals
• Relevance of coordinate and particle-number scaling in density functional theory
• Construction of a general semilocal exchange-correlation hole model: Application to nonempirical meta-GGA functionals
• Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form
• Improving the performance of Tao-Mo non-empirical density functional with broader applicability in quantum chemistry and material sciences
• Spin-dependent gradient correction for more accurate atomization energies of molecules
• vdW-DF-ahcx: a range-separated van der Waals density functional hybrid
• First-principles study on the electrical resistivity in zirconium dichalcogenides with multi-valley bands: mode-resolved analysis of electron-phonon scattering