Solution of the Bethe-Salpeter equation without empty electronic states: Applications to solids, nanostructures and molecules

ORAL

Abstract

A method to solve the Bethe-Salpeter equation that avoids the explicit calculation of empty electronic states and the storage and inversion of dielectric matrices has been recently introduced [1-3]. This approach is suitable to compute the absorption spectra of large systems in a wide energy range and without relying on the Tamm-Dancoff approximation. We show the accuracy and scalability of this method by presenting calculations of absorption spectra of solids, molecules and nanostructures, including Si quantum dots and nanowires. In the case of nanowires, we discuss the influence of size and surface reconstruction on the optical properties.\\[4pt] [1] D. Rocca, D. Lu, and G. Galli, J. Chem. Phys. 133, 164109 (2010)\\[0pt] [2] D. Rocca, Y. Ping, R. Gebauer, and G. Galli, submitted to PRB \\[0pt] [3] Y. Ping, D. Rocca, D. Lu, and G. Galli, submitted to PRB

*Work supported by NSF CHE-0802907 and DOE BES-FG02-06ER46262 grants.

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Authors

  • Dario Rocca

    • Department of Chemistry, University of California, Davis
    • UC Davis
    • University of California, Davis
    • Department Of Chemistry, University of California, Davis

  • Yuan Ping

    • Department of Chemistry, University of California, Davis
    • UC Davis

  • Deyu Lu

    • Center for Functional Nanomaterials, Brookhaven National Laboratory
    • Brookhaven National Laboratory
    • Brookhaven National Lab, Upton, NY

  • Giulia Galli

    • University of California, Davis
    • Department of Chemistry and Department of Physics, University of California, Davis
    • Department of Chemistry, University of California, Davis; Department of Physics, University of California, Davis
    • Dep. of Chemistry, UC Davis
    • Department of Chemistry, University of California, Davis and Department of Physics, University of California, Davis
    • UC Davis
    • Department Of Chemistry, Department Of Physics, University of California, Davis
    • Department of Chemistry, University of California, Davis 95616