QEDFT

Density-functional theory is a widely used ab initio technique to describe (foremost) the electronic structure of molecules, solids, etc. Quantum electrodynamical density-functional theory (QEDFT) extends this by adding the electromagnetic fields as an additional component. This way, QEDFT can predict how electrons respond to being strongly coupled to electromagnetic fields, and how molecular structure and chemical reactions are altered. Our group focuses in particular on overcoming fundamental limitations associated with common adiabatic approximations and combinations with embedding techniques to describe larger systems.

Starting point for the interested reader: (Schäfer et al., 2021)