The group originated from the Ostrava Cluster Physics Group and was officially established as a part of the IT4Innovations Centre of Excellence, Research Programme 3 - Supercomputing for Industry, in September 2011. Up to 2021, it belonged to the Parallel Algorithms Research Laboratory of the same centre. Now, the group is dispersed among several faculties 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.