PICS Colloquium: “Designing energy conversion materials with ab-initio and active machine learning computations of electron-phonon and ion dynamics”
Zoom - email kathom@seas.upenn.eduAbstract: Accurate atomistic computations of transport and reaction dynamics are an important challenge and an opportunity for designing materials for energy conversion and storage. In the context of thermoelectric materials, we develop new automatable computational methods for describing electron-phonon scattering dynamics. By predicting electrical transport properties, we computationally discovered several new low-cost thermoelectric alloys with […]