Electron-nuclear entanglement in the time-dependent molecular wavefunction

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

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14 Scopus citations


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 languageAmerican English
Pages (from-to)99-106
Number of pages8
JournalComputational and Theoretical Chemistry
StatePublished - 1 Mar 2019

Bibliographical note

Publisher Copyright:
© 2019 Elsevier B.V.


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


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