Our research combines theory and computation to study the dynamics of electrons in materials from first principles. We rely on density functional theory and related excited-state methods as a starting point for advanced many-body theory calculations. These first principles methods use the structure of the material as the only input, and without using empirical parameters can predict the interactions and dynamics of electrons in materials with high accuracy. Using these methods, we investigate electrons in materials with near-atomic length and femtosecond time resolutions, providing microscopic insight beyond the reach of experiment into the motion of electrons, their spin, and their coupling to atomic vibrations and defects in materials.
For example, we have shown accurate predictions of the timescale with which excited electrons scatter in metals and semiconductors, and the mechanisms that govern the electron mobility and its temperature dependence in a range of complex materials, obtaining results in excellent agreement with experiment. With a similar accuracy we can predict the radiative lifetimes and the spin lifetimes in a wide range of crystals and nanomaterials.
We keep expanding our methods to include new physics and tackle new materials. One main goal is advancing fundamental understanding of electron transport, ultrafast dynamics and light-matter interactions in materials. Another goal is using the unique microscopic insight provided by our calculations to advance applications in electronics, optoelectronics, energy and quantum technologies, as well as simulating and advancing the interpretation of novel ultrafast pump-probe spectroscopies.