The development of novel, computer-aided methods in materials science is an active topic of the research group. Key techniques such as density functional theory (DFT) and molecular dynamics (MD) form the basis for this field. DFT enables quantum mechanical modelling of electronic properties, while MD simulations provide insights into the physical movements of atoms and molecules. The combination of these two methods enables detailed computer simulations of molecules and solids, which provide information on structural, dynamic and thermodynamic properties.
