Phys. Rev. B 85, 045116 (2012) [10 pages]

Solution of the Bethe-Salpeter equation without empty electronic states: Application to the absorption spectra of bulk systems

Abstract

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Dario Rocca^1,*, Yuan Ping¹, Ralph Gebauer^2,3, and Giulia Galli^1,4
¹Department of Chemistry, University of California, Davis, California 95616, USA
²The Abdus Salam International Centre for Theoretical Physics (ICTP), Strada Costiera 11, IT-34151 Trieste, Italy
³CNR-IOM DEMOCRITOS Simulation Center, IT-34136 Trieste, Italy
⁴Department of Physics, University of California, Davis, California 95616, USA

Received 7 October 2011; published 17 January 2012

An approach recently developed to solve the Bethe-Salpeter equation within density matrix perturbation theory is extended to the calculation of optical spectra of periodic systems. This generalization requires numerical integrations within the first Brillouin zone that are efficiently performed by exploiting point group symmetries. The technique is applied to the calculation of the optical spectra of bulk Si, diamond C, and cubic SiC. Numerical convergence and the accuracy of the Tamm-Dancoff approximation are discussed in detail.

URL:

link.aps.org/doi/10.1103/PhysRevB.85.045116

DOI:

10.1103/PhysRevB.85.045116

PACS:

71.15.Qe, 71.35.Cc

^*drocca@ucdavis.edu

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Phys. Rev. B 85, 045116 (2012) [10 pages]

Solution of the Bethe-Salpeter equation without empty electronic states: Application to the absorption spectra of bulk systems