MESA+ University of Twente
CCP Research Group

Multiscale modeling

The computer simulation of complex systems often requires approaches which cover very different length-scales as in describing a photo-active chromophore embedded in a large protein or a solvated molecule. To this aim, one often employs hybrid multi-scale methods where a more accurate description is adopted for the active site and a coarser one for the rest of the system. In this context, embedding potentials are frequently used to account for the effect of an environment on the electronic structure of molecules in larger systems, including their excited states. If the excitation is accompanied by significant rearrangements in the electron density of the embedded molecule, the environment is expected to strongly respond to this perturbation. Furthermore, non-classical interactions may play a significant role.