Current density functional theory for optical spectra: A polarization functional

TitleCurrent density functional theory for optical spectra: A polarization functional
Publication TypeJournal Article
Year of Publication2001
de Boeij, PL, Kootstra, F, Berger, JA, van Leeuwen, R, Snijders, JG
JournalJOURNAL OF CHEMICAL PHYSICS
Volume115
Issue5
Pagination1995-1999
Date PublishedAUG 1
Keywordspaper
Abstract

In this paper we present a new approach to calculate optical spectra, which for the first time uses a polarization dependent functional within current density functional theory (CDFT), which was proposed by Vignale and Kohn {[}Phys. Rev. Lett. 77, 2037 (1996)]. This polarization dependent functional includes exchange-correlation (xc) contributions in the effective macroscopic electric field. This functional is used to calculate the optical absorption spectrum of several common semiconductors. We achieved in all cases good agreement with experiment. (C) 2001 American Institute of Physics.

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