Kinetic energy density functionals from the Airy gas with an application to the atomization kinetic energies of molecules

Abstract

We construct and study several semilocal density-functional approximations for the positive Kohn-Sham kinetic energy density. These functionals fit the kinetic energy density of the Airy gas and they can be accurate for integrated kinetic energies of atoms, molecules, jellium clusters, and jellium surfaces. We find that these functionals are the most accurate ones for atomization kinetic energies of molecules and for fragmentation of jellium clusters. We also report that local and semilocal kinetic energy functionals can show ``binding'' when the density of a spin-unrestricted Kohn-Sham calculation is used.