Exact-factorisation study of the photochemistry of phenol

Abstract

We present an analysis of the performance of the coupled-trajectory schemes for nonadiabatic dynamics derived from the exact factorisation 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 reported analysis aims to compare the coupled-trajectory and independent-trajectory schemes, and to benchmark the numerical results against exact quantum wavepacket dynamics. To this end, we employ 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 focuses on different electronic and nuclear properties calculated along the nonadiabatic dynamics of phenol.