发表机构
Fritz Haber Research Center of Molecular Dynamics, the Hebrew University of Jerusalem, Institute of Chemistry, Israel（弗里茨·哈伯分子动力学研究中心，耶路撒冷希伯来大学，化学研究所，以色列）
机构由 AI 辅助整理，请以论文原文为准。AI 中文总结
该研究证明平均场埃伦费斯特分子动力学在核的经典极限下是精确理论，与精确分解方法完全等价，可作为时间依赖密度泛函理论框架内的简单有效精确方案。
AI 中文摘要
我们重新探讨电子-核耦合运动问题，证明所谓的“平均场”埃伦费斯特图像在核的经典极限下是精确理论而非近似。通过建立其与更复杂的精确分解方法（Abedi等人，Europhys. Lett.第106卷，33001 (2014)）完全等价，我们的结论使平均场埃伦费斯特分子动力学成为一种简单、有效且形式上精确的方案，可用于时间依赖密度泛函理论框架内。
英文摘要
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.
Comments10 pages
