• Density functional theory for the investigation of materials properties
• Quantitative predictions of structural, magnetic and transport properties
• Computational exploration of novel two-dimensional semiconductors and materials for spintronics
• Simulation of excited electronic states within the time-dependent DFT
• Simulation of electronic relaxation after the optical excitation with a laser pulse using the Master Equation employing microscopically determined parameters
• Modelling of fabrication processes via molecular dynamics and Monte-Carlo simulations

Example: Investigation of elementary processes during the Au-catalytic growth of GaAs-nanowires