Welcome

Atomistic simulation is the theoretical and computational modelling of what happens at the atomic scale in solids, liquids, molecules and plasmas. Often this means solving numerically the classical or quantum-mechanical equations for the motion of interacting atoms, or even deeper – of the constituent electrons and nuclei. Our area employs two fundamental tools – theoretical approaches and computational packages based on the theory. In our group we develop both. Statistical physics, molecular dynamics, (time-dependent) quantum mechanics, (time-dependent) tight binding, (TD)DFT, and quantum many-body theory are instrumental in our work. See our Research themes for examples.