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 at APS March Meeeting 2019 - 15 Mar 2019

Last week three researchers from Atomistic Simulation Center presented their works in Boston at an annual meeting of American Physical Society. Piotr Chudzinski presented his work on ‘The influence of 1D topological states on the thermoelectric properties of Bi2Te3 from the perspective of coupled Tomonaga-Luttinger liquids (TLLs).’ , Pablo Aguado-Puente presented study of ‘Electronic properties … Continue reading “ASC at APS March Meeeting 2019”


View older news