The characterization of electronic states is crucial for the deep understanding and rationalization of molecular photophysics. While electronic structure methods are currently able to disentangle the ground state properties of molecular materials, the computation and characterization of electronic excitations involved in photophysical process is much complicated and computationally costly.
The present project aims to explore new methods to obtain and analyze electronic excited state wave functions and their characteristics linked to interesting photophysical and optoelectronic properties for the absorption, usage and conversion of visible light.
The candidate should have a basic knowledge on quantum mechanics (assumed in chemistry and physics BSc. students), and preferably have experience in the computation of the electronic structure of molecular or extended systems.
Supervisor: David Casanova.