Audrey Pollien lauréate du prix de stage SCF Ile de France !

16 May 2024 par clavaguera
Elle a effectué son stage de M1 à l'ICP encadrée par Federica Agostini - ThéoSim

Elle recevra son prix au cours de la "Journée des jeunes talents de la chimie", le 14 juin à Paris.

Exact-factorization study of the photochemistry of phenol
We analyzed the performance of the coupled-trajectory schemes for nonadiabatic dynamics derived from the exact factorization of the electron-nuclear wavefunction and implemented in the G-CTMQC code. These algorithms can be seen as variations of the standard Ehrenfest method and Tully surface hopping, which are based, however, on independent trajectories. The analysis performed in the course of the internship aims to compare the coupled-trajectory and the independent-trajectory schemes, and to benchmark the numerical results against exact quantum waavepacket dynamics. To this end, we employed an analytical molecular model with two nuclear degrees of freedom and three electronic states that allows us to describe the photo-induced hydrogen dissociation in phenol. The analysis focused on different electronic and nuclear properties calculated along the nonadiabatic dynamics of phenol.