Excitonic Optical Spectrum of Semiconductors Obtained by Time-Dependent Density-Functional Theory with the Exact-Exchange Kernel

Yong-Hoon Kim and Andreas Görling
Phys. Rev. Lett. 89, 096402 – Published 8 August 2002

Abstract

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.

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  • Received 12 April 2002

DOI:https://doi.org/10.1103/PhysRevLett.89.096402

©2002 American Physical Society

Authors & Affiliations

Yong-Hoon Kim* and Andreas Görling

  • Lehrstuhl für Theoretische Chemie, Technische Universität München, D-85748 Garching, Germany

  • *Present address: Materials and Process Simulation Center, California Institute of Technology, Pasadena, CA 91125.

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Vol. 89, Iss. 9 — 26 August 2002

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