title: Communication: one third: a new recipe for the PBE0 paradigm.
abstract: We analyze the performances of the parameter-free hybrid density functional PBE0-1/3 obtained combining the PBE generalized-gradient functional with a predefined amount of exact exchange of 1/3, as recently discussed by Cortona [J. Chem. Phys. 136, 086101 (2012)]. The numerical results that we have obtained for various properties, such as atomization energies (G2-148 dataset), weak interactions (NCB31 dataset), hydrogen-bond length optimizations, and dissociation energies (HB10 dataset), and vertical excitation energies, show an increased performance of PBE0-1/3 with respect to the widely used PBE0. We therefore propose to use one third as the mixing coefficient for the PBE-based hybrid functional.
authors: Laboratoire Structures, Propriétés et Modélisation des Solides (SPMS), CNRS UMR 8580, École Centrale Paris, Grande Voie des Vignes, F-92295 Châtenay-Malabry, France.
authors: Ciro A
authors: CA
authors: Guido
authors: Eric
authors: E
authors: Brémond
authors: Carlo
authors: C
authors: Adamo
authors: Pietro
authors: P
authors: Cortona