Electron-Nuclear Entanglement in the Time-Dependent Molecular Wavefunction

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

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
• Electronic ISSN: 2210-2728
• Publisher: Elsevier
• Peer Reviewed: Peer Reviewed
• Volume: 1151
• Pages: 99-106
• DOI: https://doi.org/10.1016/j.comptc.2019.01.021
• Public URL: https://durham-repository.worktribe.com/output/1338991