New Strategies for Kinetic Energy Density Functionals

Abstract

Orbital-free density functional theory requires accurate approximations for the noninteracting kinetic energy as a functional of the ground-state electron den- sity. For explicit functionals in real space, it has proved difficult to supersede the quality of the gradient expansion, truncated at second order. This is partly because the gradient expansion diverges for atomic and molecular densities. In an effort to include information about higher-order terms in the gradient expansion but avoid divergences, we consider resummations for the series using Padé approximants and Meijer-G functions. To regularize terms that appear in the denominator, we consider various damping functions, which introduces parameter(s) that can be fit to atomic data. These results improve upon the second-order truncation, but do not achieve the exquisite accuracy that would be required for practical orbital-free density-functional theory calculations.