Electronic Structure

Theory Project: Rationalization of linear and nonlinear optical properties

Key components of organic-based electro-optic devices are challenging to design or optimize because they exhibit nonlinear optical responses, which are difficult to model or rationalize. Computational chemistry furnishes the tools to investigate extensive collections of molecules in the quest for target compounds. However, the number of computational tools that can help rationalize the magnitude of the hyperpolarizability are scarce and do not have the power to explain all kinds of molecules.

In this project, we are looking for a candidate with a background in chemistry or physics (preferably with knowledge of density functional theory) to explore various electron delocalization descriptors and other in-house indicators. They will get acquainted with concepts like electron delocalization, delocalization error, optical response, which will be applied to study a collection of push-pull systems exhibiting a wide range of optical responses. The project will be carried out in collaboration with Prof. Frédéric Castet from the University of Bordeaux.

Supervisor:Eduard Matito; Quantum Chemistry Development Group
Donostia International Physics Center, Donostia-San Sebastian