The recently developed exact factorization approach condenses all electronic effects on the nuclear subsystem into scalar and vector potentials that appear in an effective time dependent Schrödinger equation. Starting from this equation, we derive subsystem Ehrenfest identities characterizing the energy, momentum, and angular momentum transfer between electrons and nuclei. An effective electromagnetic force operator induced by the electromagnetic field corresponding to the effective scalar and vector potentials appears in all three identities. The effective magnetic field has two components that can be identified with the Berry curvature calculated with (a) different Cartesian coordinates of the same nucleus and (b) arbitrary Cartesian coordinates of two different nuclei. (a) has a classical interpretation as the induced magnetic field felt by the nucleus, while (b) has no classical analog. Subsystem Ehrenfest identities are ideally suited for quantifying energy transfer in electron-phonon systems. With two explicit examples we demonstrate the usefulness of the new identities.

• Received 12 August 2019
• Revised 12 January 2022
• Accepted 11 February 2022

DOI:https://doi.org/10.1103/PhysRevLett.128.113001

Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI. Open access publication funded by the Max Planck Society.

Published by the American Physical Society