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Prof. Dr. Stella Stopkowicz Physical and Theoretical Chemistry Saarland University Campus, building B2.2 66123 Saarbrücken Mail: stella.stopkowicz@uni-saarland.de Further information

Project B5: Multi-resolution methods including quantum chemistry, force fields, and hybrid particle-field schemes Multiscaling techniques that involve a quantum-chemical treatment of the electronic structure for the part with the highest resolution are promising computational tools. They are particularly useful for dealing with problems involving large systems like enzymes, membranes, polymers, etc., where, for example, chemical reactions take place. Having completed in the previous funding period of the TRR (i.e., the first funding period of this project) a corresponding QM/MM implementation that allows to include high-accuracy quantum-chemical methods from either coupled-cluster (CC) theory (i.e., CCSD, CCSD(T), etc.) or of multiconfigurational nature (i.e., CASSCF), we intend to complete the envisioned QM/MM/CG/hPF implementation that extends the QM/MM approach to coarse-grained (CG) treatments. In particular, we plan on using hybrid particle-field (hPF) theory based on its Hamiltonian reformulation, where the latter has been accomplished in the first funding period of this project. This reformulation […]