Our research focuses on the modelling of fundamental interactions required in atomistic simulations (under irradiation): electron-electron, electron-ion, and ion-ion and light-matter. We develop and use computational approaches and codes that allow one to describe these interactions at a variety of levels, from the cheap and fast, accessing large time- and length scales, to the highly accurate but computationally challenging.

Our portfolio of techniques includes many-body theory, time-dependent-density-functional theory, time-dependent tight binding, non-equilibrium non-adiabatic open-boundary molecular dynamics, metadynamics, and machine learning.