## 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.

Original language | American English |
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Pages (from-to) | 99-106 |

Number of pages | 8 |

Journal | Computational and Theoretical Chemistry |

Volume | 1151 |

DOIs | |

State | Published - 1 Mar 2019 |

### Bibliographical note

Publisher Copyright:© 2019 Elsevier B.V.

## Keywords

- Ehrenfest dynamics
- Electron-nuclear entanglement
- Exact factorization
- Excited-state dynamics
- Nonadiabatic dynamics