Scalable Thermal Transport from First Principles and Machine Learning Potentials¶

kALDo is an open-source Python package for computing thermal transport properties of crystalline, disordered, and amorphous materials. It implements the Boltzmann Transport Equation (BTE) for crystals and the Quasi-Harmonic Green-Kubo (QHGK) method for systems lacking long-range order.

Read the paper on arXiv.

Acknowledgements¶

We gratefully acknowledge support by the Investment Software Fellowships (grant No. ACI-1547580-479590) of the NSF Molecular Sciences Software Institute (grant No. ACI-1547580) at Virginia Tech. Explore MolSSI’s software projects.