PhD position in simulations of photochemistry and attochemistry, Nantes University, France

The candidate should have a Master degree in chemistry, chemistry-physics, theoretical chemistry or physics, or equivalent obtained in 2023 or in 2024 and must have a solid training in physical and theoretical chemistry. Experience in ab initio molecular calculations as well as programming skills (Fortran, Python...) are assets.The candidate must be motivated, show initiative and be able to work both independently and in a group. Interested candidates can contact Morgane Vacher (, also for informal questions before applying. The position is funded by the ERC Starting Grant ATTOP. It will start in October 2024 and lasts for 3 years.

This PhD thesis is part of the ERC project ATTOP which started in October 2022. ATTOP is a theoretical chemistry project which proposes to bring the recent technological progress in attosecond science to the field of 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 the project is to investigate attophotochemistry for model systems. This requires an exact treatment of electronic coherence and thus very accurate dynamics methods. The task will be first to simulate the photochemical reactions induced by individual electronic states separately, and finally by a coherent superposition of them. The target is to propose an electronic wavepacket that increases significantly the photoreaction yield. Another aim is to learn from the specific simulated reactions and to develop general intuition rules for the new field of attophotochemistry. Visual analysis of the electron cloud of an electronic wavepacket, together with chemical know-how, should in principle indicate whether the electronic density of an electronic wavepacket has the proper shape to direct the nuclear motion in the desired direction. The objective here is to develop new descriptors dedicated to electronic wavepackets and to use them to assess the suitability of an electronic wavepacket for a desired chemical reaction.