PreprintCC BY 4.0arXiv
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.
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BibTeX
@misc{nazarov2026defence,
title = {{In defence of the Ehrenfest mean-field molecular dynamics}},
author = {Vladimir U. Nazarov},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.03419},
eprint = {2609.03419},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.03419},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - In defence of the Ehrenfest mean-field molecular dynamics
AU - Vladimir U. Nazarov
PY - 2026
DA - 2026/09/05
PB - arXiv
DO - 10.48550/arxiv.2609.03419
UR - https://arxiv.org/abs/2609.03419
AB - 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.
ER -