Ultrafast dynamics with the exact factorization

TL;DR

This paper reviews the development of a trajectory-based quantum-classical method derived from the exact factorization of electron-nuclear wavefunctions, enabling detailed simulation of ultrafast, nonadiabatic molecular processes including spin-orbit effects.

Contribution

It introduces the CT-MQC algorithm, a novel trajectory-based approach for simulating complex nonadiabatic dynamics with external fields, based on the exact factorization framework.

Findings

Successfully applied to IBr photo-dissociation dynamics

Demonstrates capability to handle spin-orbit coupling

Includes non-perturbative external field effects

Abstract

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.