Methods and Codes

We develop methods and codes to understand and predict the properties of molecules and condensed systems. Method developments include electronic and vibrational spectroscopies, thermal transport and development of hybrid functionals and constrained DFT.

We are developing the WEST code and we are part of the Qbox development team led by Prof. Francois Gygi at UC Davis; in particular we focus on coupling first principles molecular dynamics with many body perturbation theory (GW and BSE) methods, and with advanced sampling techniques (SSAGES).

Code development is carried out within the Midwest Integrated Center for Computational Materials (MICCoM), led by Prof. Galli.

We are also using the following codes: Quantum Espresso and LAMMPS.