First principles molecular dynamics (FPMD) &
Many body perturbation theory (MBPT)


We develop methods based on quantum mechanics as well as software to understand and predict the properties of molecules and condensed systems at the microscopic scale. Method developments include electronic and vibrational spectroscopies, hybrid density functionals and constrained DFT, and thermal transport. We develop and maintain the WEST code and we are part of the Qbox development team led by Prof. Francois Gygi at UC Davis; we focus on coupling first principles molecular dynamics with many body perturbation theory (GW and BSE methods), and with advanced sampling techniques (SSAGES). We are also using Quantum Espresso and LAMMPS. The MBPT methods on electronic excited states (WEST) and FPMD (Qbox) in finite electric field are the bases of our development of quantum embedding techniques. Code development is carried out within the Midwest Integrated Center for Computational Materials (MICCoM), led by Prof. Galli.