We are developing codes to calculate thermoelectric transport properties of materials using Boltzmann transport and density functional theory. A few examples of the good agreement between our simulations and experiments are illustrated here:
We are also developing methods and codes for ultrafast X-ray spectroscopy of materials. We linked our codes with the following density functional theory and utility codes: ABINIT, Phonopy and Phono3py. We also developed various thermal/electronic transport codes based on Monte Carlo, Green's function, and density matrix approaches.