Multi-resolution methods including quantum chemistry, force fields, and hybrid particle-field schemes (B05)

• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2018
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 233630050

In the project, we develop mixed quantum/classical (QM/MM) simulation methods that incorporate high-accuracy quantum-mechanical treatments in the QM part. In the previous funding period, we have developed a QM/MM implementation which allows to include either coupled-cluster (CC) theory (i.e., CCSD etc.) or methods of multiconfigurational nature (i.e., CASSCF). In the next funding period, we plan to extend the QM/MM approach on the MM side to include coarse-grained treatments based on hybrid particle-field models. Further, we plan to use Cholesky decomposition of the two-electron integrals to speed up the treatment of the QM region.

• DFG Programme: CRC/Transregios
• Subproject of: TRR 146: Multiscale Simulation Methods in Soft Matter Systems
• Applicant Institution: Johannes Gutenberg-Universität Mainz
• Project Heads: Professor Dr. Jürgen Gauß; Professorin Dr. Stella Stopkowicz, since 7/2022