Density Scaling of Noninteracting Kinetic Energy Functionals.

Abstract

The influence of imposing an approximate density scaling condition on a noninteracting kinetic energy functional is investigated. A simple generalized gradient approximation (GGA) is presented, which satisfies both the density scaling condition and the usual coordinate scaling condition; the remaining multiplicative constant is determined from an energy criterion. In post-Kohn-Sham calculations, noninteracting kinetic energies of the closed-shell molecules of the G1 set determined using the GGA are a modest improvement over those determined using the corresponding local functional, which does not satisfy the density scaling condition. Potential energy curves of CO, F2, and P2 exhibit binding with the GGA, compared to purely repulsive curves with the local functional. Adjusting the exponent in the GGA form in order to optimize energy accuracy violates the density scaling condition, and two of the diatomics no longer exhibit binding. Results are compared with those from other local/GGA functionals in the literature.