[en] The polarization dependence of the exchange-correlation (re) energy functional of periodic insulators within Kohn-Sham (KS) density-functional theory requires a O(1/q(2)) divergence in the re kernel for small vectors q. This behavior, exemplified for a one-dimensional model semiconductor, is also observed when an insulator happens to be described asa KS metal, or vice versa. Although it can occur in the exchange-only kernel, it is not found in the usual local, semilocal, or even nonlocal 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.
Disciplines :
Physics
Author, co-author :
Ghosez, Philippe ; Université de Liège - ULiège > Département de physique > Physique théorique des matériaux
Gonze, X.
Godby, R. W.
Language :
English
Title :
Long-wavelength behavior of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems
Publication date :
1997
Journal title :
Physical Review. B, Condensed Matter
ISSN :
0163-1829
eISSN :
1095-3795
Publisher :
American Institute of Physics, New York, United States - New York
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