DOI: 10.1021/acs.jctc.2c00744
Abstract:

We present a quantum dynamics method based on the propagation of interacting quan- tum trajectories to describe both adiabatic and nonadiabatic processes within the same formalism. The idea originates from the work of Poirier [Chem. Phys. 370 4–14 (2010)] and Schiff and Poirier [J. Chem. Phys. 136 031102 (2012)] on quantum dynamics with- out wavefunctions. It consists in determining the quantum force arising in the Bohmian hydrodynamic formulation of quantum dynamics using only information about quan- tum trajectories. The particular time-dependent propagation scheme proposed here results in very stable dynamics. Its performance is discussed by applying the method to analytical potentials in the adiabatic regime, and by combining it with the exact factorization method in the nonadiabatic regime.