We review the performance of the PBEint generalized gradient approximation functional (Fabiano et al., 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. © 2012 Wiley Periodicals, Inc.
Wiley Subscription Services, Inc., A Wiley Company
5 Mar 2013
Volume: 113 Issue: 5 Pages: 673-682
International Journal of Quantum Chemistry