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.

Latest News

Congratulations to Javier Fernandez Troncoso on his first publication! - 03 Oct 2019

The manuscript, entitled “Effect of intrinsic defects on the thermal conductivity of PbTe from classical molecular dynamics simulations”, has just been accepted for publication in J. Phys.: Condens. Matter. The journal link will be included in the publication list soon. In the meantime the article can be accessed at https://arxiv.org/abs/1811.09319.


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