Godby, R.W. orcid.org/0000-0002-1012-4176, Ghosez, P. and Gonze, X. (1997) The long-wavelength behaviour of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems. Physical Review B. pp. 12811-12817. ISSN 2469-9969
Abstract
The polarization-dependence of the exchange-correlation (XC) energy functional of periodic insulators within Kohn-Sham (KS) density-functional theory requires a ${\cal O} (1/q^2)$ divergence in the XC kernel for small vectors q. This behaviour, exemplified for a one-dimensional model semiconductor, is also observed when an insulator happens to be described as a KS metal, or vice-versa. Although it can occur in the exchange-only kernel, it is not found in the usual local, semi-local or even non-local approximations to KS theory. We also show that the test-charge and electronic definitions of the macroscopic dielectric constant differ from one another in exact KS theory, but are equivalent in the above-mentioned approximations.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 1997 American Physical Society. Published in Physical Review B and uploaded in accordance with the publisher's self archiving policy. |
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: | 29 Sep 2008 09:56 |
Last Modified: | 20 Mar 2025 00:05 |
Published Version: | https://doi.org/10.1103/PhysRevB.56.12811 |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1103/PhysRevB.56.12811 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:4000 |