title: A power series revisit of the PBE exchange density-functional approximation: The PBEpow model.
abstract: PBEpow is a power series extension of the Perdew-Burke-Ernzerhof (PBE) exchange generalized gradient approximation. This novel variant is constructed by an inductive determination of the power series coefficients to fulfill physical fundamental constants in the slowly and rapidly varying density limits. When combined with the PBE correlation, PBEpow significantly improves the estimation of molecular covalent interactions such as energies of atomization reactions and keeps the line of performance of PBE for noncovalent interactions. More generally this work provides new insights about how to improve the modeling of short- and long-range interactions at the generalized gradient approximation level without the help of any kind of empirical parameterization.
authors.affiliation: CompuNet, Istituto Italiano di Tecnologia, via Morego 30, Genoa I-16163, Italy.
authors.forename: Éric
authors.initials: É
authors.lastname: Brémond