(3) Quantum Chemistry
[PIs: Griebel, Grimme, Kirchner, Luu, Meißner, Neese ]
This part focuses on two grand challenges. On the one side on density functional theory (DFT) across multiple length scales, i.e. from electrons to liquids, and on the other side on an ab initio description of chemical processes in media. Consider first DFT. The applicability and versatility of DFT is one of the hallmarks of this RU. DFT is one of the most popular deterministic methods in solid state physics, material science, and chemistry. Although much progress has been made due to the development of better exchange interactions, the limiting factor to the efficacy of DFT calculations is still the presence of strong correlations. Instead of concentrating on a specific DFT within a specific scientific field, this cluster presents a singular/unique opportunity for investigating DFTs that potentially span across various length scales (from electrons to liquids) and therefore across multiple scientific disciplines.
At the very least, the confluence of these scientific disciplines will stir new ideas and methods for improving DFTs beyond the standard incremental pace. Next, the vast majority of reactions in chemistry, especially those that are industrially relevant, are conducted in solvents. Here, we are interested in understanding working principles and designing new routes for chemistry in solutions. We try to focus especially on problems with respect to cleaner solutions in a chemical sense. In order to model the microscopic behavior of chemical processes in the condensed phase, it is often necessary to deal with different theoretical chemistry methods, ranging from molecular dynamics MD simulations based on empirical pair potentials to first-principles quantum chemical (QC) methods. Furthermore, ab initio molecular dynamics (AIMD) simulations will serve as an important bridge between the traditional theoretical methods.
