Excitonic optical spectrum of semiconductors obtained by time-dependent density-functional theory with the exact-exchange kernel

Details Excitonic optical spectrum of semiconductors obtained by time-dependent density-functional theory with the exact-exchange kernel Excitonic optical spectrum of semiconductors obtained by time-dependent density-functional theory with the exact-exchange kernel

2002-08-06

arxiv.org/abs/cond-mat/0208093v1

Physics

Condensed Matter

Materials Science

5 pages, 2 figures. 4-page version will be published in Phys. Rev. Lett

Scientific paper

10.1103/PhysRevLett.89.096402

Applying the novel exact-exchange (EXX) Kohn-Sham method 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.

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