Prof. Michele Cascella joins "Multiscale Simulation Methods for Soft Matter Systems" funded by the German Science Foundation

Prof. Michele Cascella of the Hylleraas Centre has become a member of the collaborative research centre (CRC TRR 146) "Multiscale Simulation Methods for Soft Matter Systems" funded by the German Science Foundation (DFT). Together with Prof. Jürgen Gauss, University of Mainz, he leads the project "Multi-resolution methods including quantum chemistry, force fields, and hybrid particle-field schemes" to develop a new multi-resolution treatment that involves quantum chemistry, atomistic force fields, as well as a low-resolution description that uses a combination of an improved CG description including accurate long-range electrostatic effects with a mesoscale hybrid particle-field scheme. The planned implementation will exploit all possible levels of quantum chemistry (Hartree-Fock, density-functional, and coupled-cluster theory as well as multireference treatments), thus providing tools for the proper description of bond breaking. To further reduce computational costs, we will implement dynamical switching and set up quantum mechanically guided stochastic models for reaction probabilities.