kALDo¶

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