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

From The Yambo Project
Jump to navigation Jump to search

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.

Atomic structure of bulk hBN

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:

BSE calculation scheme

The optical absorption spectrum corresponds to ImεM(ω). Following this scheme we go through the flow of a calculation:

Step 1: Static screening

Use the SAVE folders that are already provided and type:


Follow the Static screening module and then return to this tutorial

Step 2: Bethe-Salpeter kernel

Follow the module on Bethe-Salpeter kernel and return to this tutorial

Step 3: Diagonalisation of the excitonic Hamiltonian

This is the step in which you obtain the spectra. Mathematically this implies solving a large eigenvalue problem. In this tutorial, we diagonalise the whole Bethe-Salpeter matrix, but there are other numerical approaches available in Yambo. The difference between these approaches and when they should be used is the object of one of the next tutorials.

Follow the module on Bethe-Salpeter solver: diagonalization then return to this tutorial

Step 4: Include previous quasiparticle (GW) results

In Step 3, we included the quasiparticle corrections to the Kohn-sham energies as a scissor operator. An alternative is to use the results from a previous run of Yambo.

Follow the module on Bethe-Salpeter on top of quasiparticle energies and return to this tutorial