Running Transport Simulations with quatrex#
In this section, we provide an overview of the different components of a
quatrex simulation, including the required input data, configuration
parameters, command line interface, and the simulation output. For a
minimal example of a complete simulation workflow, please refer to the
"getting started" guide or
have a look at the more detailed example setups.
In This Section
- Electronic Structure Data — How to acquire the required electronic structure data (Hamiltonian and overlap matrices) for a given system.
- Command Line Interface — How to run
quatrexsimulations from the command line. - Simulation Parameters — What parameters can be specified in the configuration file and how they affect the simulation.
- Simulation Output — How the simulation results are structured and what information they provide.