Abstract

Charge transfer (CT) interactions between electron donor (D) and acceptor (A) molecules are central to many physical phenomena in chemistry, biology and materials science. In this talk I will present some recent work on the modelling D/A interfaces for photovoltaic applications and mixed-stack CT crystals, for which we propose a multiscale modelling approach based on first-principles and model Hamiltonian electronic structure calculations, and classical schemes to account for electrostatic and polarization interactions at the mesoscale.