title: Atomic volumes and polarizabilities in density-functional theory.
abstract: Becke and Johnson introduced an ad hoc definition of atomic volume [J. Chem. Phys. 124, 014204 (2006)] in order to obtain atom-in-molecule polarizabilities from free-atom polarizabilities in their nonempirical exchange-hole dipole moment model of dispersion interactions. Here we explore the dependence of Becke-Johnson atomic volumes on basis sets and density-functional approximations and provide reference data for all atoms H-Lr. A persuasive theoretical foundation for the Becke-Johnson definition is also provided.
authors.affiliation: Department of Chemistry, Dalhousie University, 6274 Coburg Road, P.O. Box 15000, Halifax NS, B3H 4R2, Canada.
authors.forename: Felix O
authors.initials: FO
authors.lastname: Kannemann
authors.forename: Axel D
authors.initials: AD
authors.lastname: Becke