The Theoretical Chemistry research group focuses on development and application of multiscale and multilevel methods for the modeling of complex molecular systems. Based on relativistic wave function theory (WFT), we develop methods that – for small molecular systems – yield a precise description of electronic structure and molecular properties. This WFT description is incorporated in a subsystem density functional theory approach.
In this approach, subsystems are optimized individually and treated as frozen in the embedding of the other subsystems. This type of methods is applied to tackle a variety of chemically relevant problems, ranging from actinide complexes in crystal host complexes to biologically relevant protein-ligand interactions. As much of the work concerns further development of the ADF program suite, the group maintains a close and fruitful collaboration with our SCM spin-off company.