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Quantum Trajectories for the Dynamics in the Exact Factorization Framework: A Proof-of-Principle Test.
- Source :
-
The journal of physical chemistry. A [J Phys Chem A] 2020 Aug 27; Vol. 124 (34), pp. 6764-6777. Date of Electronic Publication: 2020 Aug 17. - Publication Year :
- 2020
-
Abstract
- In the framework of the exact factorization of the time-dependent electron-nuclear wave function, we investigate the possibility of solving the nuclear time-dependent Schrödinger equation based on trajectories. The nuclear equation is separated in a Hamilton-Jacobi equation for the phase of the wave function, and a continuity equation for its (squared) modulus. For illustrative adiabatic and nonadiabatic one-dimensional models, we implement a procedure to follow the evolution of the nuclear density along the characteristics of the Hamilton-Jacobi equation. Those characteristics are referred to as quantum trajectories, since they are generated via ordinary differential equations similar to Hamilton's equations, but including the so-called quantum potential, and they can be used to reconstruct exactly the quantum-mechanical nuclear wave function, provided infinite initial conditions are propagated in time.
Details
- Language :
- English
- ISSN :
- 1520-5215
- Volume :
- 124
- Issue :
- 34
- Database :
- MEDLINE
- Journal :
- The journal of physical chemistry. A
- Publication Type :
- Academic Journal
- Accession number :
- 32786992
- Full Text :
- https://doi.org/10.1021/acs.jpca.0c03969