Simple screened exact-exchange approach for excitonic properties in solids

We present a screened exact-exchange (SXX) method for the efficient and accurate calculation of the optical properties of solids, where the screening is achieved through the zero-wave-vector limit of the inverse dielectric function. The SXX approach can be viewed as a simplification of the Bethe-Sal...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2015-07, Vol.92 (3), Article 035202
Main Authors: Yang, Zeng-hui, Sottile, Francesco, Ullrich, Carsten A.
Format: Article
Language:English
Subjects:
BSE
Computational efficiency
Condensed matter
Continuums
Dielectric properties
Mathematical analysis
Optical properties
Semiconductors
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Summary:We present a screened exact-exchange (SXX) method for the efficient and accurate calculation of the optical properties of solids, where the screening is achieved through the zero-wave-vector limit of the inverse dielectric function. The SXX approach can be viewed as a simplification of the Bethe-Salpeter equation (BSE) or, in the context of time-dependent density-functional theory, as a first step towards a new class of hybrid functionals for the optical properties of solids. SXX performs well for bound excitons and continuum spectra in both small-gap semiconductors and large-gap insulators, with a computational cost much lower than that of the BSE.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.92.035202