LE Maxime: New electronic structure methods for modelling single- and multi-photon excitations in chiral molecular systems

Thesis summary:

The light-matter interaction is essential for understanding physical processes at the microscopic scale, as light probes the electronic structure of atoms and molecules, in linear processes (involving one photon, as in absorption, fluorescence, etc.) or non-linear processes (involving two or more photons, such as second harmonic generation, two-photon absorption, etc.). In recent years, light-matter interaction has been applied to understand chiral systems as they have shown promise for chiral opto-electronic properties [1]. Chirality in these systems can be intrinsic, with the molecules themselves being chiral, or result from the interaction of non-chiral molecules with chiral environments. An understanding of chiroptical properties can be obtained through theoretical modelling, using theoretical tools capable of accurately describing the effects of electronic correlation and the
environment on the electronic structure of such (supra)molecular structures and their interaction with light. In systems such as perovskites, which contain heavy elements such as lead and iodine, such models must also take relativistic effects into account [2]. The aim of this project is to develop innovative methods and computational tools capable of taking all these effects into account in the simulation of single or multi-photon excitation processes in chiral molecules, or achiral molecules in chiral environments, in line with our recent relativistic electronic structure [3] and quantum embedding methods [4].

PhD student: LE Maxime

Thesis supervisor: SEVERO PEREIRA GOMES Andre