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An exact factorization perspective on quantum interferences in nonadiabatic dynamics

Curchod, Basile F.E.; Agostini, Federica; Gross, E.K.U.

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Authors

Federica Agostini

E.K.U. Gross



Abstract

Nonadiabatic quantum interferences emerge whenever nuclear wavefunctions in different electronic states meet and interact in a nonadiabatic region. In this work, we analyze how nonadiabatic quantum interferences translate in the context of the exact factorization of the molecular wavefunction. In particular, we focus our attention on the shape of the time-dependent potential energy surface—the exact surface on which the nuclear dynamics takes place. We use a one-dimensional exactly solvable model to reproduce different conditions for quantum interferences, whose characteristic features already appear in one-dimension. The time-dependent potential energy surface develops complex features when strong interferences are present, in clear contrast to the observed behavior in simple nonadiabatic crossing cases. Nevertheless, independent classical trajectories propagated on the exact time-dependent potential energy surface reasonably conserve a distribution in configuration space that mimics one of the exact nuclear probability densities.

Citation

Curchod, B. F., Agostini, F., & Gross, E. (2016). An exact factorization perspective on quantum interferences in nonadiabatic dynamics. The Journal of Chemical Physics, 145(3), Article 034103. https://doi.org/10.1063/1.4958637

Journal Article Type Article
Acceptance Date Jun 29, 2016
Online Publication Date Jul 18, 2016
Publication Date Jul 18, 2016
Deposit Date Nov 6, 2017
Publicly Available Date Mar 28, 2024
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 145
Issue 3
Article Number 034103
DOI https://doi.org/10.1063/1.4958637

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Copyright Statement
© 2016 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics 145, 034103 (2016) and may be found at https://doi.org/10.1063/1.4958637





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