Local density approximations from finite systems
Other Condensed Matter
2021-01-15 v2 Chemical Physics
Abstract
The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We introduce an alternative set of LDAs constructed from slablike systems of one, two and three electrons that resemble the HEG within a finite region, and illustrate the concept in one dimension. Comparing with the exact densities and Kohn-Sham potentials for various test systems, we find that the LDAs give a good account of the self-interaction correction, but are less reliable when correlation is stronger or currents flow.
Keywords
Cite
@article{arxiv.1611.01443,
title = {Local density approximations from finite systems},
author = {Mike Entwistle and Matthew Hodgson and Jack Wetherell and Bradley Longstaff and James Ramsden and Rex Godby},
journal= {arXiv preprint arXiv:1611.01443},
year = {2021}
}
Comments
12 pages, 11 figures and 1 supplemental material file