Jung, J, Garcia-Gonzalez, P, Alvarellos, J E et al. (1 more author) (2004) Assessment of density-functional approximations: Long-range correlations and self-interaction effects. Physical Review A. 052501. -. ISSN 1094-1622
Abstract
The complex nature of electron-electron correlations is made manifest in the very simple but nontrivial problem of two electrons confined within a sphere. The description of highly nonlocal correlation and self-interaction effects by widely used local and semilocal exchange-correlation energy density functionals is shown to be unsatisfactory in most cases. Even the best such functionals exhibit significant errors in the Kohn-Sham potentials and density profiles.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2004 American Physical Society. This is an author produced version of a paper published in Physical Review A. Uploaded in accordance with the publisher's self archiving policy. |
Keywords: | GENERALIZED GRADIENT APPROXIMATION,ELECTRON-GAS,ACCURATE,ENERGY |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Physics (York) |
Depositing User: | Physics Import |
Date Deposited: | 19 Aug 2008 15:37 |
Last Modified: | 25 Nov 2024 00:18 |
Published Version: | https://doi.org/10.1103/PhysRevA.69.052501 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1103/PhysRevA.69.052501 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:4021 |