BSE hBN Yambo Virtual 2021 version: Difference between revisions
Jump to navigation
Jump to search
No edit summary |
mNo edit summary |
||
| Line 3: | Line 3: | ||
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: [ | We will use bulk hBN as an example system. Before starting, you need to obtain the appropriate tarball: [https://www.yambo-code.org/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://www.yambo-code.org/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. | ||
| Line 14: | Line 14: | ||
==Links== | ==Links== | ||
* Back to [[ICTP 2022]] | |||
* Back to [[CECAM VIRTUAL 2021]] | * Back to [[CECAM VIRTUAL 2021]] | ||
* [[Modules|Back to technical modules menu]] | * [[Modules|Back to technical modules menu]] | ||
* [[Tutorials|Back to tutorials menu]] | * [[Tutorials|Back to tutorials menu]] | ||
Revision as of 12:35, 1 April 2022
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