BSE hBN Yambo Virtual 2021 version: Difference between revisions
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We are going to compute optical absorption spectra when strong excitonic effects are present via the Bethe-Salpeter equation. | We are going to compute optical absorption spectra when strong excitonic effects are present via the Bethe-Salpeter equation. | ||
We will use bulk hBN as an example system. Before starting, you need to obtain the appropriate tarball: [https://www.yambo-code. | We will use bulk hBN as an example system. Before starting, you need to obtain the appropriate tarball: [https://www.yambo-code.eu/educational/tutorials/files/hBN.tar.gz hBN.tar.gz]. For the last part of the convergence tutorial (step 4.), you will also need the | ||
[https://media.yambo-code.eu/educational/tutorials/files/hBN-convergence-kpoints.tar.gz hBN-convergence-kpoints.tar.gz] tarball. See instructions on the [[Tutorials|main tutorials page]]. <br> | |||
We strongly recommend that you first complete the [[First steps: a walk through from DFT to optical properties]] and [[GW hBN Yambo Virtual 2021 version]] tutorials. | We strongly recommend that you first complete the [[First steps: a walk through from DFT to optical properties]] and [[GW hBN Yambo Virtual 2021 version]] tutorials. | ||
==Contents== | ==Contents== | ||
In this tutorial you will learn how to: | In this tutorial, you will learn how to: | ||
# [[Calculating optical spectra including excitonic effects: a step-by-step guide|Perform a Bethe-Salpeter calculation from beginning to end]] | # [[Calculating optical spectra including excitonic effects: a step-by-step guide|Perform a Bethe-Salpeter calculation from beginning to end]] | ||
# [[How to analyse excitons - CECAM 2021 school|Analyse your results (exciton wavefunctions in real and reciprocal space, etc.)]] | # [[How to analyse excitons - CECAM 2021 school|Analyse your results (exciton wavefunctions in real and reciprocal space, etc.)]] | ||
Latest revision as of 10:12, 23 February 2024
This is a modified version of the standard tutorial prepared for the Yambo 2021 virtual school.
We are going to compute optical absorption spectra when strong excitonic effects are present via the Bethe-Salpeter equation.
We will use bulk hBN as an example system. Before starting, you need to obtain the appropriate tarball: hBN.tar.gz. For the last part of the convergence tutorial (step 4.), you will also need the
hBN-convergence-kpoints.tar.gz tarball. See instructions on the main tutorials page.
We strongly recommend that you first complete the First steps: a walk through from DFT to optical properties and GW hBN Yambo Virtual 2021 version tutorials.
Contents
In this tutorial, you will learn how to:
- Perform a Bethe-Salpeter calculation from beginning to end
- Analyse your results (exciton wavefunctions in real and reciprocal space, etc.)
- Solve the BSE eigenvalue problem with different numerical methods
- Choose the input parameters for a meaningful converged calculation