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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.


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Two PhD studentships available - 04 Feb 2021

Two fully-funded, four-year PhD positions are available in the ASC. The deadline for applications is 5 March 2021. Click here for more details.

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