Reference : Long-wavelength behavior of the exchange-correlation kernel in the Kohn-Sham theory o...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
Long-wavelength behavior of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems
Ghosez, Philippe mailto [Université de Liège - ULg > Département de physique > Physique théorique des matériaux >]
Gonze, X. [> > > >]
Godby, R. W. [> > > >]
Physical Review. B : Condensed Matter
American Institute of Physics
Yes (verified by ORBi)
New York
[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.

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