Entwistle, Michael, Hodgson, M. J P, Wetherell, Jack et al. (3 more authors) (2016) Local density approximations from finite systems. Physical Review B. 205134. ISSN 2469-9969
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.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | ©2016 American Physical Society. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Physics (York) |
Depositing User: | Pure (York) |
Date Deposited: | 08 Dec 2016 15:46 |
Last Modified: | 25 Nov 2024 00:28 |
Published Version: | https://doi.org/10.1103/PhysRevB.94.205134 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1103/PhysRevB.94.205134 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:109236 |