Kinetic energy density study of some representative semilocal kinetic energy functionals.
There is a number of explicit kinetic energy density functionals for noninteracting electron systems that are obtained in terms of the electron density and its derivatives. These semilocal functionals have been widely used in the literature. In this work, we present a comparative study of the kinetic energy density of these semilocal functionals, stressing the importance of the local behavior to assess the quality of the functionals. We propose a quality factor that measures the local differences between the usual orbital-based kinetic energy density distributions and the approximated ones, allowing us to ensure if the good results obtained for the total kinetic energies with these semilocal functionals are due to their correct local performance or to error cancellations. We have also included contributions coming from the Laplacian of the electron density to work with an infinite set of kinetic energy densities. For all but one of the functionals, we have found that their success in the evaluation of the total kinetic energy is due to global error cancellations, whereas the local behavior of their kinetic energy density becomes worse than that corresponding to the Thomas-Fermi functional.
García-Aldea
David
D
Departamento de Física Fundamental, UNED, Apartado 60.141, E-28080 Madrid, Spain. dgaldea@fisfun.uned.es
Alvarellos
J E
JE