Nonlocality of Kohn-Sham exchange-correlation fields in dielectrics

Дата и время публикации : 1997-05-25T15:37:52Z

Авторы публикации и институты :
David Vanderbilt (Department of Physics and Astronomy, Rutgers University)

Ссылка на журнал-издание: Ссылка на журнал-издание не найдена
Коментарии к cтатье: 4 pages, two-column style with 2 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/index.html#dv_ggg
Первичная категория: cond-mat.mtrl-sci

Все категории : cond-mat.mtrl-sci

Краткий обзор статьи: The theory of the macroscopic field appearing in the Kohn-Sham exchange-correlation potential for dielectric materials, as introduced by Gonze, Ghosez and Godby, 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.

Category: Physics