Computational Modelling Laboratory

Research topics:

Computational Modelling



Ab initio molecular dynamics, Density Functional Theory, Quantum Chemistry, Metadynamics, Prebiotic Chemistry, Condensed Matter Physics



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.


  • High-performance supercomputing clusters based at the Institute of Biophysics of Czech Academy of Sciences (Brno, Czech Republic).
  • High-performance supercomputing clusters of CINECA.


  • Centro Nazionale HPC, Big Data and Quantum Computing – HPC (Centro Nazionale 01 – CN0000013) CUP B93C22000620006. website
  • Piano Nazionale di Ripresa e Resilienza (PNRR) – missione 2 “rivoluzione verde e transizione ecologica” – componente 2 “energia rinnovabile, idrogeno, rete e mobilità sostenibile” – investimento 3.5 “ricerca e sviluppo sull’idrogeno” – AdC ENEA-CNR (CUP B93C22000630006).
  • Joint Bilateral Project CNR-16964/CNR2211 between the Italian National Research Council (CNR) and the Czech Academy of Sciences (CAS).