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The long-wavelength behaviour of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems

Godby, R.W., 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 (PRB). pp. 12811-12817. ISSN 1098-0121

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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.

Item Type: Article
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.
Academic Units: The University of York > Physics (York)
Depositing User: Physics Import
Date Deposited: 29 Sep 2008 09:56
Last Modified: 17 Oct 2013 14:41
Published Version: http://dx.doi.org/10.1103/PhysRevB.56.12811
Status: Published
Refereed: Yes
Related URLs:
URI: http://eprints.whiterose.ac.uk/id/eprint/4000

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