Long-wavelength behavior of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems
(2004) Physical review. B, Condensed matter and materials physics — Vol. 56, n° 20, p. 12811-12817 (2004)
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- 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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Ghosez, P., Gonze, X., & Godby, RW. (2004). Long-wavelength behavior of the exchange-correlation kernel in the Kohn-Sham theory of periodic systems. Physical review. B, Condensed matter and materials physics, 56(20), 12811-12817. https://doi.org/10.1103/PhysRevB.56.12811 (Original work published 2004)