Manifold curvature and Ehrenfest forces with a moving basis
Other Condensed Matter
2022-01-19 v2 Chemical Physics
Abstract
Known force terms arising in the Ehrenfest dynamics of quantum electrons and classical nuclei, due to a moving basis set for the former, can be understood in terms of the curvature of the manifold hosting the quantum states of the electronic subsystem. Namely, the velocity-dependent terms appearing in the Ehrenfest forces on the nuclei acquire a geometrical meaning in terms of the intrinsic curvature of the manifold, while Pulay terms relate to its extrinsic curvature.
Keywords
Cite
@article{arxiv.2107.05092,
title = {Manifold curvature and Ehrenfest forces with a moving basis},
author = {Jessica F. K. Halliday and Emilio Artacho},
journal= {arXiv preprint arXiv:2107.05092},
year = {2022}
}
Comments
4 pages, no figures, as accepted in SciPost Physics