FourPhonon

FourPhonon: An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity

The calculation of phonon scattering, which is critical for understanding thermal properties, is notably computationally intensive. This complexity poses a significant challenge for the high-throughput screening of materials’ thermal characteristics. To address this issue, we have developed two innovative approaches leveraging machine learning and statistical sampling method. These methods have achieved significant acceleration, improving computational efficiency by orders of magnitude.

The sampling method is integrated as an option to the FourPhonon code. Access the open source code here