Nonlocality of Kohn-Sham Exchange-Correlation Fields in Dielectrics

David Vanderbilt
Phys. Rev. Lett. 79, 3966 – Published 17 November 1997
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Abstract

The theory of the macroscopic field appearing in the Kohn-Sham exchange-correlation potential for dielectric materials, as introduced by Gonze, Ghosez, and Godby [Phys. Rev. Lett. 78, 294 (1997)], is reexamined. It is shown that this Kohn-Sham field cannot be determined from a knowledge of the local state of the material (local crystal potential, electric field, and polarization) alone. Instead, it has an intrinsically nonlocal dependence on the global electrostatic configuration. For example, it vanishes in simple transverse configurations of a polarized dielectric, but not in longitudinal ones.

  • Received 16 May 1997

DOI:https://doi.org/10.1103/PhysRevLett.79.3966

©1997 American Physical Society

Authors & Affiliations

David Vanderbilt

  • Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08855-0849

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Issue

Vol. 79, Iss. 20 — 17 November 1997

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