Entwistle, M. T. and Godby, R. W. orcid.org/0000-0002-1012-4176 (2019) Exact exchange-correlation kernels for optical spectra of model systems. Physical Review B. 161102. ISSN 2469-9969
Abstract
For two prototype systems, we calculate the exact exchange-correlation kernels fxc(x,x′,ω) of time-dependent density functional theory. fxc, the key quantity for optical absorption spectra of electronic systems, is normally subject to uncontrolled approximation. We find that, up to the first excitation energy, the exact fxc has weak frequency dependence and a simple, though nonlocal, spatial form. For higher excitations, the spatial behavior and frequency dependence become more complex. The accuracy of the underlying exchange-correlation potential is of crucial importance.
Metadata
Authors/Creators: |
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Copyright, Publisher and Additional Information: | Rapid Communications |
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: | 25 Apr 2019 13:20 |
Last Modified: | 06 Dec 2023 13:04 |
Published Version: | https://doi.org/10.1103/PhysRevB.99.161102 |
Status: | Published |
Refereed: | Yes |
Identification Number: | https://doi.org/10.1103/PhysRevB.99.161102 |
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