Recent progress in combining density functional theory and related methods with kinetic equations are enabling spectacular advances in computing carrier dynamics in materials. We present our recently developed methods to compute carrier scattering processes, and apply them to study charge transport and ultrafast dynamics, including:
1) Accurate ab initio calculations of the carrier mobility in polar semiconductors and oxides, including new methods to treat complex materials with structural phase transitions (e.g., perovskites).
2) The ultrafast dynamics of excited carriers, using a new parallel algorithm to propagate in time the Boltzmann transport equation. Application of this method to GaN sheds light on a key open problem in light emission.
3) Valley lifetimes and inter-valley scattering. In diamond, we compute valley lifetimes ranging from fs to ms, which push the accuracy of our methods and provide microscopic insight into recent valleytronics experiments.
Code development efforts, open problems and future directions are outlined.