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.
Original language | English |
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Article number | 235143 |
Pages (from-to) | 1-8 |
Number of pages | 8 |
Journal | Physical Review B |
Volume | 97 |
Issue number | 23 |
DOIs | |
Publication status | Published - 25 Jun 2018 |
Bibliographical note
©2018 American Physical SocietyDatasets
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Comparison of local density functionals based on electron gas and finite systems
Godby, R. W. (Supervisor), Entwistle, M. (Creator) & Casula, M. (Creator), University of York, 14 Jun 2018
DOI: 10.15124/65cd1dd8-c240-45a5-9a47-0ac6ff870f51, https://doi.org/10.1103/PhysRevB.97.235143
Dataset