Electron-nuclear entanglement in the time-dependent molecular wavefunction

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

doi:10.1016/j.comptc.2019.01.021

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Electron-nuclear entanglement in the time-dependent molecular wavefunction

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Gross, E. K. U.
Max Planck Institute of Microstructure Physics, Max Planck Society;

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https://doi.org/10.1016/j.comptc.2019.01.021
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Citation

Agostini, F., Gross, E. K. U., & Curchod, B. F. E. (2019). Electron-nuclear entanglement in the time-dependent molecular wavefunction. Computational & Theoretical Chemistry, 1151, 99-106. doi:10.1016/j.comptc.2019.01.021.

Cite as: https://hdl.handle.net/21.11116/0000-0009-106B-D

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.