kALDoΒΆ

kALDo is an open-source package for computing phonon transport properties by solving the linearized Boltzmann transport equation (BTE). It supports several solution methods (direct inversion, relaxation-time approximation, self-consistent iteration) and can use force constants from any calculator. Learn more about it on its homepage or the github repository.

Thermal conductivity from the Boltzmann transport equation
This recipe shows how to compute lattice thermal conductivity \kappa by solving the phonon Boltzmann transport equation (BTE) with kALDo and the PET-MAD universal machine-learning potential via the UPET calculator.
Thermal conductivity from the Boltzmann transport equation
Phonon dispersions with committee uncertainty using kALDo
This recipe computes a phonon dispersion with an uncertainty estimate directly in kALDo, using its PhononsEnsemble API together with the PET-MAD universal machine-learning potential via the UPET calculator.
Phonon dispersions with committee uncertainty using kALDo