PhD position theoretical photochemistry and attochemistry, the University of Nantes, France

This PhD thesis is part of the ERC project ATTOP, a theoretical chemistry project which bridges attosecond science and photochemistry. Light pulses of such short duration have a large spectral bandwidth and excite multiple electronic excited states in a simultaneous and coherent manner. This superposition, called an “electronic wavepacket”, has a new electronic distribution and is thus expected to lead to a new chemical reactivity. The goal of this thesis is to study attophotochemistry for medium-sized inorganic molecular systems, in particular transition metal complexes. Because attophotochemistry requires an exact treatment of electronic coherence and thus very accurate dynamics methods, the first objective is to develop a protocol to simulate quantum dynamics of large molecular systems (≈ 30 atoms and more), with a reduced number of coordinates chosen objectively. To achieve this, we propose to use machine learning algorithms in order to identify the most relevant nuclear coordinates for the process studied. Once such a protocol is validated, the next step will be to apply this protocol on the photodissociation reaction of a transition metal complex from MLCT states. The task will be first to simulate the photochemical reaction induced by each of the MLCT states separately, and finally by a coherent superposition of them.

The candidate should have a Master degree in chemistry, chemistry-physics, theoretical chemistry or physics, or equivalent obtained in 2022 or in 2023 and must have a solid training in physical and theoretical chemistry. Experience in ab initio molecular calculations as well as programming skills (Fortran, Python...) and machine learning are assets. Interested candidates can contact Morgane Vacher (morgane.vacher@univ-nantes.fr), also for informal questions before applying.