Publication details for Dr Basile CurchodAgostini, Federica, Gross, E.K.U. & Curchod, Basile F. E. (2019). Electron-Nuclear Entanglement in the Time-Dependent Molecular Wavefunction. Computational and Theoretical Chemistry 1151: 99-106.
- Publication type: Journal Article
- ISSN/ISBN: 2210-271X
- DOI: 10.1016/j.comptc.2019.01.021
- Further publication details on publisher web site
- Durham Research Online (DRO) - may include full text
Author(s) from Durham
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.