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


We develop methods based on quantum mechanics, as well as codes, to understand and predict the properties of materials and molecules 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 first principles molecular dynamics (FPMD) and its coupling with advanced sampling (SSAGES) and path-integral Monte Carlo and quantum-thermostat based techniques, and on many body perturbation theory (GW and BSE methods) and time-dependent DFT. 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, which have been used both on classical and quantum computers. Code development is carried out within the Midwest Integrated Center for Computational Materials (MICCoM), led by Prof. Galli.

Go to QBox Code Website Go to WEST Code Website