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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

ASC members win Charles Hatchett Award - 29 Apr 2020

Congratulations to Elton Santos and Mathias Augustin who, in collaboration with several world-class groups, have won the 2002 Charles Hatchett Award. This award, for research in the science and technology of niobium-based materials, was won for their paper: “Ultrahigh-current-density niobium disulfide catalysts for hydrogen evolution” in Nature Materials 18, 1309–1314(2019).

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