The simulation of exciton dynamics in molecular materials, e.g., molecules, molecular aggregates and solids, is a challenging endeavor since it requires accounting for electronic structure of excited states and those electronic couplings necessary to evaluate the rates of all possible intra and inter molecular decay channels, e.g., exciton transfer, radiative decay, charge generation or exciton annihilation, amongst others.
Kinetic Monte Carlo
The complete quantum mechanical description of the dynamics of large systems is at present impractical, and approximations are mandatory. One of the most popular approximation for this task is the kinetic Monte Carlo method. Monte Carlo simulations have shown to be a very valuable tool to model a large variety of phenomena in organic materials, providing useful information for the rationalization of experimental observations and the design of new (opto)electronic systems.
