Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form
arXiv:1301.5808 · doi:10.1002/qua.24042
Abstract
We review the performance of the PBEint GGA functional (Phys. Rev. B 2010, 82, 113104) recently proposed to improve the description of hybrid interfaces, and we introduce its one-parameter hybrid form (hPBEint). We consider different well established benchmarks for energetic and structural properties of molecular and solid-state systems as well as model systems and newly developed benchmark sets for dipole moments and metal-molecule interactions. We find that PBEint and hPBEint (with 16.67% Hartree-Fock exchange) yield the overall best performance, working well for most of the considered properties and systems and showing a balanced behavior for different problems. In particular, due to their well-balanced accuracy, they perform well for the description of hybrid metal-molecule interfaces.
13 pages, 3 figures. Accepted for publication in Int. J. Quant. Chem. (2013), DOI: 10.1002/qua.24042
References in corpus (8)
- 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
- Exchange-Correlation Hole of a Generalized Gradient Approximation for Solids and Surfaces
- High-Level Correlated Approach to the Jellium Surface Energy, Without Uniform-Electron-Gas Input
- Exact condition on the Kohn-Sham kinetic energy, and modern parametrization of the Thomas-Fermi density
- Nonempirical Density Functionals Investigated for Jellium: Spin-Polarized Surfaces, Spherical Clusters, and Bulk Linear Response
- Wavevector analysis of the jellium exchange-correlation surface energy in the random-phase approximation: detailed support for nonempirical density functionals