Electronic structure

Theory Project: Exciton dynamics in molecular materials

The present project aims to develop and implement a multi-scale methodology to fully simulate exciton dynamics in ordered and amorphous molecular materials based on a kinetic Monte Carlo method. We aim to combine quantum chemistry electronic structure methods for the computation of excited states to obtain excited state energies and electronic couplings, with a fast and general implementation of kMC exciton dynamics. Quantum chemistry energies and couplings will be used as parameters for the quantification of photophysical rates through the Fermi's Golden rule.

This methodology will be applied to the study of exciton dynamics in organic molecular materials with applications in optoelectronics, such as in the photo-conversion of solar energy and in OLEDs. The project aims to explore the dynamics of unique and interesting processes potentially able to boost the efficiency of current technologies, e.g. singlet fission, triplet-triplet annihilation or electron-hole dissociation.

The candidate should have good knowledge of quantum mechanics and electronic structure theory of molecules (assumed in chemistry and physics BSc. students) and advanced level skills on scientific coding (languages: Fortran, C, C++, Python...).


Supervisor: David Casanova (email)
Donostia International Physics Center, Donostia-San Sebastian