In defence of the Ehrenfest mean-field molecular dynamics

Abstract:Re-visiting the problem of the coupled electronic--nuclear motion, we prove that the so called `mean-field' Ehrenfest picture is an exact theory, rather than an approximation, in the classical limit for nuclei. By establishing its full equivalence to the much more involved Exact Factorization approach to the problem (Abedi {\it et al.}, Europhys. Lett. {\bf 106}, 33001 (2014)), our conclusion rehabilitates the mean-field Ehrenfest molecular dynamics as a simple, effective, while formally exact scheme, amenable to the use within the framework of the time-dependent density functional theory.

arXiv:2609.03419 [quant-ph]

(or arXiv:2609.03419v1 [quant-ph] for this version)

https://doi.org/10.48550/arXiv.2609.03419 Focus to learn more arXiv-issued DOI via DataCite (pending registration)

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