Calculating optical spectra including excitonic effects: a step-by-step guide

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 ε_M. The following quantities/steps are needed to obtain ε_M:

The optical absorption spectrum corresponds to Imε_M(ω).

Following this scheme we go through the flow of a calculation: