We construct a non-local kinetic energy functional having a density-independent kernel based on the linear response of the jellium-with-gap model. This functional has the correct physics for metals, semiconductors, and insulators in the low momentum limit and it is very accurate for small perturbations of the density with large wave-vectors. Application into orbital-free density functional theory calculations shows a remarkable performance for both metals and semiconductors.
5 Feb 2018
arXiv preprint arXiv:1802.02126