Theoretische Chemie

Theoretische Chemie

Welcome to the group of Prof. Jörg Behler






(Link to Previous Group Photos)




Our main research topics are chemical processes at interfaces, problems in materials science and properties of aqueous solutions. We employ a variety of simulation techniques like molecular dynamics, metadynamics and Monte Carlo to study these processes. The reliability of the results obtained in atomistic simulations strongly depends on the accuracy of the underlying potentials describing the atomic interactions. Due to the large system size required to address many interesting questions, density-functional theory is the most important electronic structure methods in our studies. Still, long simulations of large systems can be very time-consuming or even prohibitively demanding, if they are based directly on density-functional theory. A central topic of our group is therefore the development of methods to represent potential-energy surfaces using machine learning methods, in particular artificial Neural Networks.