Wetherell, J., Hodgson, M. J.P. and Godby, R. W. orcid.org/0000-0002-1012-4176 (2018) GW self-screening error and its correction using a local density functional. Physical Review B. 121102. ISSN: 2469-9969
Abstract
The self-screening error in electronic structure theory is the part of the self-interaction error that would remain within the GW approximation if the exact dynamically screened Coulomb interaction W were used, causing each electron to artificially screen its own presence. This introduces error into the electron density and ionization potential. We propose a simple, computationally efficient correction to GW calculations in the form of a local density functional, obtained using a series of finite training systems; in tests, this eliminates the self-screening errors in the electron density and ionization potential.
Metadata
| Item Type: | Article |
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| Authors/Creators: |
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| Copyright, Publisher and Additional Information: | ©2018 American Physical Society. Rapid Communications section. |
| 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: | 03 Apr 2018 11:10 |
| Last Modified: | 17 Sep 2025 00:50 |
| Published Version: | https://doi.org/10.1103/PhysRevB.97.121102 |
| Status: | Published |
| Refereed: | Yes |
| Identification Number: | 10.1103/PhysRevB.97.121102 |
| Related URLs: | |
| Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:129138 |
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Description: Paper_94 (Wetherell self-screening)

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