American Chemical Society
ct2c00744_si_007.mp4 (4.37 MB)

Adiabatic and Nonadiabatic Dynamics with Interacting Quantum Trajectories

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posted on 2023-01-12, 08:19 authored by Lucien 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.