The group originated from the Ostrava Cluster Physics Group, Department of Physics, University of Ostrava, and was officially established as a part of the IT4Innovations Centre of Excellence (then IT4Innovations National Supercomputing Center) in September 2011. Up to 2021, it belonged to the Parallel Algorithms Research Laboratory of the same centre. Since 2022, the members of the group are affiliated at the Faculty of Electrical Engineering and Computer Science and the Faculty of Civil Engineering of the VSB-TUO. The main research focus of the group is on numerical modeling of physical and chemical properties of atomic and molecular complexes (clusters) via molecular dynamics and Monte Carlo methods.