Entwistle, M. T., Casula, Michele and Godby, R. W. orcid.org/0000-0002-1012-4176 (2018) Comparison of local density functionals based on electron gas and finite systems. Physical Review B. 235143. pp. 1-8. ISSN 2469-9969
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.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | ©2018 American Physical Society |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York The University of York > Faculty of Sciences (York) > Physics (York) |
Depositing User: | Pure (York) |
Date Deposited: | 10 Jul 2018 11:40 |
Last Modified: | 25 Nov 2024 00:30 |
Published Version: | https://doi.org/10.1103/PhysRevB.97.235143 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1103/PhysRevB.97.235143 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:133079 |
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