Methods and Codes
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. We focus on first principles molecular dynamics
(Qbox), many body perturbation theory and time dependent density functional theory methods
(WEST), and quantum simulations based on
quantum embedding techniques, carried out both on classical
and quantum architectures. In addition we develop methods to predict coherence properties of defects in solids (pyCCE).