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Efficient ab initio calculations of bound and continuum excitons in the absorption spectra of semiconductors and insulators

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  • Efficient ab initio calculations of bound and continuum excitons in the absorption spectra of semiconductors and insulators
Author
Francesco Sottile
Margherita Marsili
Olevano V
Lucia Reining
Keywords
paper
TDDFT
Abstract

We present calculations of the absorption spectrum of semiconductors and insulators comparing various approaches: (i) the two-particle Bethe-Salpeter equation of many-body perturbation theory; (ii) time-dependent density-functional theory using a recently developed kernel that was derived from the Bethe-Salpeter equation; and (iii) a mapping scheme that we propose in the present work and that allows one to derive different parameter-free approximations to (ii). We show that all methods reproduce the series of bound excitons in the gap of solid argon, as well as continuum excitons in semiconductors. This is even true for the simplest static approximation, which allows us to reformulate the equations in a way such that the scaling of the calculations with the number of atoms equals the one of the random phase approximation.

Year of Publication
2007
Journal
Phys. Rev. B
Volume
76
Number of Pages
161103
Date Published
OCT
URL
http://dx.doi.org/10.1103/PhysRevB.76.161103
DOI
10.1103/PhysRevB.76.161103
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