Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution.
Bohayra MortazaviEvgeny V. PodryabinkinIvan S. NovikovTimon RabczukXiaoying ZhuangAlexander V. ShapeevPublished in: Comput. Phys. Commun. (2021)