Computational Modelling Laboratory

In our laboratory we exploit and develop advanced supercomputing approaches, either based on Density Functional Theory methods (i.e., ab initio molecular dynamics, AIMD) or Quantum-Mechanical techniques, to investigate the behavior of condensed matter systems under standard and extreme conditions. Moreover, enhanced sampling techniques such as metadynamics are routinely employed in our lab in conjunction with AIMD simulations to reconstruct free-energy landscapes of disparate complex processes. Owing to the rigorous and atomistic character of the employed computational techniques, our simulations find application not only in fundamental Physics and Chemistry, but also in industrial/technological contexts and in the investigation of the chemical origins of life.