Complex molecular systems studied by modern ab initio multireference methods

• Applicant: Professor Dr. Michael Roemelt
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2018
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 394718827

Electronically complex molecular systems, such as polynuclear transition metal clusters and multiphotochromic switches, play a key role in many areas of chemistry. Yet understanding and predicting their properties as well as their reactivity is a great challenge and one of the current frontiers of theoretical chemistry. In recent years the development of alternative multireference methods like the density matrix renormalization group (DMRG) has opened up the possibility to adequately describe large and electronically complex systems that are difficult if not impossible to access using conventional methods. However, despite their great potential the number of chemically relevant studies using these methods is still rather limited which is in part due to methodological issues. In this Emmy Noether project the development of novel features for the DMRG will enable the in-depth investigation of two classes of challenging chemical systems: a) polynuclear iron based cross coupling catalysts and b) a novel class of photoswitches, the donor-acceptor Stenhouse adducts. Apart from these cutting edge applications, the work will lay grounds for future investigations of other electronically complex molecular systems.

• DFG Programme: Independent Junior Research Groups
• Major Instrumentation: Rechencluster
• Instrumentation Group: 7030 Dedizierte, dezentrale Rechenanlagen, Prozeßrechner