posted on 2023-01-12, 08:19authored byLucien Dupuy, Francesco Talotta, Federica Agostini, David Lauvergnat, Bill Poirier, Yohann Scribano
We present a quantum dynamics method based on the propagation
of
interacting quantum trajectories to describe both adiabatic and nonadiabatic
processes within the same formalism. The idea originates from the
work of Poirier [Chem. Phys.2010,370, 4–14] and Schiff and Poirier [J. Chem.
Phys.2012,136, 031102] on quantum
dynamics without wavefunctions. It consists of determining the quantum
force arising in the Bohmian hydrodynamic formulation of quantum dynamics
using only information about quantum 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.