Generalized nonlocal kinetic energy density functionals based on the von Weizsäcker functional

Abstract

We generalize the ideas behind the procedure for the construction of kinetic energy density functionals with a nonlocal term based on the structure of the von Weizsäcker functional, and present several types of nonlocal terms. In all cases, the functionals are constructed such that they reproduce the linear response function of the homogeneous electron gas. These functionals are designed by rewriting the von Weizsäcker functional with the help of a parameter β that determines the power of the electron density in the expression, a strategy we have previously used in the generalization of Thomas–Fermi nonlocal functionals. Benchmark calculations in localized systems have been performed with these functionals to test both their relative errors and the quality of their local behavior. We have obtained competitive results when compared to semilocal and previous nonlocal functionals, the generalized nonlocal von Weizsäcker functionals giving very good results for the total kinetic energies and improving the local behavior of the kinetic energy density. In addition, all the functionals discussed in this paper, when using an adequate reference density, can be evaluated as a single integral in momentum space, resulting in a quasilinear scaling for the computational cost.