Four-component relativistic range-separated density-functional theory: Short-range exchange local-density approximation
Abstract
We lay out the extension of range-separated density-functional theory to a four-component relativistic frame-work using a Dirac-Coulomb-Breit Hamiltonian in the no-pair approximation. This formalism combines a wave-function method for the long-range part of the electron-electron interaction with a density(-current) functionalfor the short-range part of the interaction. We construct for this formalism a short-range exchange local-densityapproximation based on calculations on a relativistic homogeneous electron gas with a modified Coulomb-Breitelectron-electron interaction. More specifically, we provide the relativistic short-range Coulomb and Breit ex-change energies per particle of the relativistic homogeneous electron gas in the form of Pad e approximantswhich are systematically improvable to arbitrary accuracy. These quantities, as well as the associated effectiveCoulomb-Breit exchange hole, show the important impact of relativity on short-range exchange effects for highdensities.
Keywords
Cite
@article{arxiv.1812.02024,
title = {Four-component relativistic range-separated density-functional theory: Short-range exchange local-density approximation},
author = {Julien Paquier and Julien Toulouse},
journal= {arXiv preprint arXiv:1812.02024},
year = {2018}
}