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: | 25 Nov 2024 00:30 |
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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