Multiscale approaches to describe multichromophoric systems in complex environments

The modeling of supramolecular aggregates is an interesting challenge in the field of computational chemistry. In this work we applied multiscale approaches by combining quantum-mechanical and classical methods for the study of multichromophoric systems embedded in complex environments. Different multichromophoric systems have been investigated by applying an excitonic strategy and a particular attention has been devoted to the reproduction of excitonic optical spectra. An interesting class of multichromophoric systems is constituted by pigment-protein light harvesting complex specialized in the sunlight energy absorption in photosynthetic organisms. A novel approach based on the integration of classical molecular dynamics with fully polarizable QM/classical methods has been presented and applied to two different light-harvesting systems.