TY - JOUR
KW - non-Palaiseau
KW - paper
AU - P. de Boeij
AU - F Kootstra
AU - J Berger
AU - R. van Leeuwen
AU - JG Snijders
AB - 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.
BT - JOURNAL OF CHEMICAL PHYSICS
DA - AUG 1
M1 - 5
N2 - 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.
PY - 2001
SP - 1995
EP - 1999
T2 - JOURNAL OF CHEMICAL PHYSICS
TI - Current density functional theory for optical spectra: A polarization functional
VL - 115
ER -