Excitonic optical spectrum of semiconductors obtained by time-dependent density-functional theory with the exact-exchange kernel.
Applying a novel exact-exchange (EXX) approach within time-dependent density-functional theory, we obtained the optical absorption spectrum of bulk silicon in good agreement with experiments including excitonic features. Analysis of the EXX kernel shows that inclusion of the Coulomb coupling of electron-hole pairs and the correct long-wavelength behavior in the kernel is crucial for the proper description of excitonic effects in semiconductors.
Kim
Yong-Hoon
YH
Lehrstuhl für Theoretische Chemie, Technische Universität München, D-85748 Garching, Germany.
Görling
Andreas
A