title: Two-Dimensional Scan of the Performance of Generalized Gradient Approximations with Perdew-Burke-Ernzerhof-Like Enhancement Factor.
abstract: We assess the performance of the whole class of functionals defined by the Perdew-Burke-Ernzerhof (PBE) exchange-correlation enhancement factor, by performing a two-dimensional scan of the μ and κ parameters (keeping β fixed by the recovery of the local density approximation linear response). We consider molecular (atomization energies, bond lengths, and vibrational frequencies), intermolecular (hydrogen-bond and dipole interactions), and solid-state (lattice constant and cohesive energies) properties. We find, for the energetical properties, a whole family of functionals (with μ and κ interrelated) giving very similar results and the best accuracy. Overall, we find that the original PBE and the recently proposed APBE functional [Phys. Rev. Lett.2011, 106, 186406], based on the asymptotic expansion of the semiclassical neutral atom, give the highest global accuracy, with a definite superior performance of the latter for all of the molecular properties.
authors.affiliation: National Nanotechnology Laboratory (NNL), Istituto Nanoscienze-CNR , Via per Arnesano 16, I-73100 Lecce, Italy.
authors.forename: E
authors.initials: E
authors.lastname: Fabiano
authors.affiliation: Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia (IIT) , Via Barsanti, I-73010 Arnesano, Italy.
authors.forename: Lucian A
authors.initials: LA
authors.lastname: Constantin
authors.affiliation: National Nanotechnology Laboratory (NNL), Istituto Nanoscienze-CNR , Via per Arnesano 16, I-73100 Lecce, Italy.|Center for Biomolecular Nanotechnologies @UNILE, Istituto Italiano di Tecnologia (IIT) , Via Barsanti, I-73010 Arnesano, Italy.
authors.forename: F
authors.initials: F
authors.lastname: Della Sala