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Electron-Nuclear Entanglement in the Time-Dependent Molecular Wavefunction

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

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Authors

Federica Agostini

E.K.U. Gross



Abstract

We address the problem of electron-nuclear entanglement in time-dependent molecular wavefunctions, key quantities of quantum nonadiabatic molecular dynamics. The most natural way of tackling this question consists in comparing the nonadiabatic dynamics obtained from time-dependent self-consistent field and the exact factorization of the time-dependent electron-nuclear wavefunction. Both approaches are based on a single-product Ansatz for the molecular wavefunction, with both a time-dependent electronic and nuclear wavefunction. In the former, however, electron-nuclear coupling is treated within the mean-field approximation, whereas in the latter the entanglement is completely accounted for. Based on a numerical model study, we analyze the nature of the electron-nuclear entanglement in the exact factorization.

Citation

Agostini, F., Gross, E., & Curchod, B. F. (2019). Electron-Nuclear Entanglement in the Time-Dependent Molecular Wavefunction. Computational and Theoretical Chemistry, 1151, 99-106. https://doi.org/10.1016/j.comptc.2019.01.021

Journal Article Type Article
Acceptance Date Jan 26, 2019
Online Publication Date Jan 28, 2019
Publication Date Mar 1, 2019
Deposit Date Jan 28, 2019
Publicly Available Date Jan 30, 2019
Journal Computational and Theoretical Chemistry
Print ISSN 2210-271X
Publisher Elsevier
Peer Reviewed Peer Reviewed
Volume 1151
Pages 99-106
DOI https://doi.org/10.1016/j.comptc.2019.01.021

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