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Excitonic and Local-Field Effects in Optical Spectra from Real-Space Time-Domain Calculations

In: High Performance Computing in Science and Engineering ’02

Author

Listed:
  • W. G. Schmidt

    (Institut für Festkörpertheorie und Theoretische Optik Friedrich-Schiller-Universität, Computational Materials Science Group)

  • P. H. Hahn

    (Institut für Festkörpertheorie und Theoretische Optik Friedrich-Schiller-Universität, Computational Materials Science Group)

  • F. Bechstedt

    (Institut für Festkörpertheorie und Theoretische Optik Friedrich-Schiller-Universität, Computational Materials Science Group)

Abstract

We present a novel approach to solve the Bethe-Salpeter equation for the polarisation function. Rather than from the usual eigenvalue representation, the macroscopic polarisability is obtained from the solution of an initial-value problem. This allows for the first time to calculate excitonic and local-field effects in optical spectra of large and complex systems such as surfaces. As an example we investigate the optical anisotropy of the hydrogen-passivated Si(ll0) surface. It is shown that the electron-hole attraction is largely responsible for the peculiar line shape of the surface optical spectrum.

Suggested Citation

  • W. G. Schmidt & P. H. Hahn & F. Bechstedt, 2003. "Excitonic and Local-Field Effects in Optical Spectra from Real-Space Time-Domain Calculations," Springer Books, in: Egon Krause & Willi Jäger (ed.), High Performance Computing in Science and Engineering ’02, pages 133-148, Springer.
    • Handle: RePEc:spr:sprchp:978-3-642-59354-3_11
    DOI: 10.1007/978-3-642-59354-3_11
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