Publications de Aurélien Kevin Fabrice Patoz

On-the-fly ab initio three thawed Gaussians approximation: a semiclassical approach to Herzberg-Teller spectra

Jiri Vanicek, Tomislav Begusic, Miroslav Sulc, Aurélien Kevin Fabrice Patoz

2018

On-the-Fly Ab Initio Semiclassical Evaluation of Absorption Spectra of Polyatomic Molecules beyond the Condon Approximation

Jiri Vanicek, Aurélien Kevin Fabrice Patoz, Tomislav Begusic

To evaluate vibronic spectra beyond the Condon approximation, we extend the on-the-fly ab initio thawed Gaussian approximation by considering the Herzberg–Teller contribution due to the dependence of the electronic transition dipole moment on nuclear coord ...

2018

Nonadiabatic effects in electronic and nuclear dynamics

Majed Chergui, Ursula Röthlisberger, Jiri Vanicek, Martin Peter Bircher, Tomas Zimmermann, Elisa Liberatore, Aurélien Kevin Fabrice Patoz, Nicholas John Browning

Due to their very nature, ultrafast phenomena are often accompanied by the occurrence of nonadiabatic effects. From a theoretical perspective, the treatment of nonadiabatic processes makes it necessary to go beyond the (quasi) static picture provided by th ...

2017

Geometric Integrators for Nonadiabatic Molecular Quantum Dynamics Induced by the Interaction with the Electromagnetic Field

Aurélien Kevin Fabrice Patoz

Understanding the elementary steps involved in a chemical reaction forms the cornerstone of physical chemistry research. One way to deepen this understanding is by studying chemical and physical processes using linear and nonlinear spectroscopic techniques ...

EPFL2017