English

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

R2 v1 2026-06-22T16:42:25.615Z