In this section, we present the tutorials that describe all the capabilities of the PERTURBO code for a variety of materials. We focus on bulk silicon as a test case for the majority of calculation modes. When Si is not the best test case for a given tutorial, we will switch to another material.
Download tutorial files
We provide two repositories for the tutorials:
- perturbo-examples-light (~33 MB): contains the input files for the tutorials
- perturbo-examples-full (~24 GB): contains the input and output files for the tutorials.
We recommend users to download the input files from the perturbo-examples-light repository and then follow the steps of the tutorials. In case of a problem at some stage, the user can download the output from the perturbo-examples-full repository. Therefore, the large perturbo-examples-full repository is only for the occasional use.
In the tutorail text, we specify the path for a given tutorial section in the following way:
The path is the same for the -light and -full repositories. We also provide a link to a given folder in the -full repository. The output files can be found in the References folder.
Organization of tutorials
In the tutorial, we first demostrate how to interface Quantum Espresso and Wannier90 with PERTURBO, in particular, how to generate the so-called ‘prefix’_epwan.h5 HDF5 file (using the
qe2pert.x executable), which will be later read by the main executable of PERTURBO (
perturbo.x). This is done in the Quantum Espresso to Perturbo section and example01-silicon-qe2pert folder.
Next, we demonstrate the main PERTURBO capabilities:
- Interpolation Modes: intepolation of electronic bands, phonon dispersion, e-ph matrix elements
- Scattering Modes: imaginary part of e-ph self-energy and calculation of the mean free path
- Transport Modes: electrical conductivity, mobility, and thermal transport
- Ultrafast Dynamics: real-time dynamics by time-stepping BTE
This is done in the example02-silicon-perturbo tutorial folder.
Finally, we provide the examples
qe2pert.x step and and for some of the calculation modes of
perturbo.x for other systems: Si with SOC, GaAs, graphene, and aluminum. This examples can be found in the example03-… – example06-… tutorial folders.
qe2pert.xinterface step must be accomplished. Every
perturbo.xcalculation mode relies on the ‘prefix‘_epwan.h5 file. The
qe2pert.xstep can be avoided only if a user downloads the ‘prefix‘_epwan.h5 file from the example-…/qe2pert folder.