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Updated: Dec 19, 2025

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
Published on: May 27, 2020
Efficient calculation of excitonic effects in solids including approximated quasiparticle energies
Filipe Matusalem1, Marcelo Marques1, Ivan Guilhon1
1Group of Semiconductor Materials and Nanotechnology (GMSN), Technological Institute of Aeronautics (ITA), 12228-900 São José dos Campos/SP, Brazil 1.
None:
In this work we present a new procedure to compute optical spectra including excitonic effects and approximated quasiparticle corrections with reduced computational effort. The excitonic effects on optical spectra are included by solving the Bethe-Salpeter equation, considering quasiparticle eigenenergies and respective wavefunctions obtained within DFT-1/2 method. The electron-hole ladder diagrams are approximated by the screened exchange. To prove the capability of the procedure, we compare the calculated imaginary part of the dielectric functions of Si, Ge, GaAs, GaP, GaSb, InAs, InP, and InSb with experimental data. The energy position of the absorption peaks are correctly described. The good agreement with experimental results together with the very significant reduction of computational effort makes the procedure suitable on the investigation of optical spectra of more complex systems.
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