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https://doi.org/10.1103/physreva.95.063424
Copy DOIJournal: Physical Review A | Publication Date: Jun 28, 2017 |
Citations: 24 |
A theoretical justification of the empirical surface hopping method for the laser-driven molecular dynamics is given by utilizing the formalism of the exact factorization of the molecular wave function [Abedi et al., Phys. Rev. Lett. 105, 123002 (2010)] in its quantum-classical limit. Employing an exactly solvable ${\mathrm{H}}_{2}^{\phantom{\rule{0.28em}{0ex}}+}$-like model system, it is shown that the deterministic classical nuclear motion on a single time-dependent surface in this approach describes the same physics as stochastic (hopping-induced) motion on several surfaces, provided Floquet surfaces are applied. Both quantum-classical methods do describe reasonably well the exact nuclear wave-packet dynamics for extremely different dissociation scenarios. Hopping schemes using Born-Oppenheimer surfaces or instantaneous Born-Oppenheimer surfaces fail completely.
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