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Adiabatic and Nonadiabatic Dynamics with Interacting Quantum Trajectories.
- Source :
-
Journal of chemical theory and computation [J Chem Theory Comput] 2022 Nov 08; Vol. 18 (11), pp. 6447-6462. Date of Electronic Publication: 2022 Oct 16. - Publication Year :
- 2022
-
Abstract
- 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.
Details
- Language :
- English
- ISSN :
- 1549-9626
- Volume :
- 18
- Issue :
- 11
- Database :
- MEDLINE
- Journal :
- Journal of chemical theory and computation
- Publication Type :
- Academic Journal
- Accession number :
- 36245093
- Full Text :
- https://doi.org/10.1021/acs.jctc.2c00744