Regular Article - Computational Methods
Ultrafast dynamics with the exact factorization
Institut de Chimie Physique UMR8000, Université Paris-Saclay, CNRS, 91405, Orsay, France
2 Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, 91904, Jerusalem, Israel
Accepted: 19 July 2021
Published online: 9 September 2021
The exact factorization of the time-dependent electron–nuclear wavefunction has been employed successfully in the field of quantum molecular dynamics simulations for interpreting and simulating light-induced ultrafast processes. In this work, we summarize the major developments leading to the formulation of a trajectory-based approach, derived from the exact factorization equations, capable of dealing with nonadiabatic electronic processes, and including spin-orbit coupling and the non-perturbative effect of an external time-dependent field. This trajectory-based quantum-classical approach has been dubbed coupled-trajectory mixed quantum-classical (CT-MQC) algorithm, whose performance is tested here to study the photo-dissociation dynamics of IBr.
© The Author(s) 2021
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