Comparison of local density functionals based on electron gas and finite systems

M. T. Entwistle, M. Casula, and R. W. Godby
Phys. Rev. B 97, 235143 – Published 25 June 2018
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Abstract

A widely used approximation to the exchange-correlation functional in density functional theory is the local density approximation (LDA), typically derived from the properties of the homogeneous electron gas (HEG). We previously introduced a set of alternative LDAs constructed from one-dimensional systems of one, two, and three electrons that resemble the HEG within a finite region. We now construct a HEG-based LDA appropriate for spinless electrons in one dimension and find that it is remarkably similar to the finite LDAs. As expected, all LDAs are inadequate in low-density systems where correlation is strong. However, exploring the small but significant differences between the functionals, we find that the finite LDAs give better densities and energies in high-density exchange-dominated systems, arising partly from a better description of the self-interaction correction.

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  • Received 26 March 2018

DOI:https://doi.org/10.1103/PhysRevB.97.235143

©2018 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

M. T. Entwistle1, M. Casula2, and R. W. Godby1

  • 1Department of Physics, University of York, and European Theoretical Spectroscopy Facility, Heslington, York YO10 5DD, United Kingdom
  • 2Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie (IMPMC), Sorbonne Université, CNRS UMR 7590, IRD UMR 206, MNHN, 4 Place Jussieu, 75252 Paris, France

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Issue

Vol. 97, Iss. 23 — 15 June 2018

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