Calculating optical spectra including excitonic effects: a step-by-step guide
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WORK IN PROGRESS - by Myrta Grüning
This tutorial guides you through the workflow of a calculation of the optical spectrum of a given material by solving the Bethe-Salpeter equation. Specifically we will use bulk h-BN as an example.
Before starting, you need to obtain the tarballs for hBN. See instructions on the main tutorials page.
The target quantity in a Bethe-Salpeter calculation is the macroscopic dielectric matrix εM. The following quantities/steps are needed to obtain εM:
The optical absorption spectrum corresponds to ImεM(ω).
Following this scheme we go through the flow of a calculation: