TY  - JOUR
PB  - SciPost Foundation
DO  - 10.21468/SciPostPhys.12.1.020
TI  - Manifold curvature and Ehrenfest forces with a moving basis
PY  - 2022/01/13
UR  - https://scipost.org/SciPostPhys.12.1.020
JF  - SciPost Physics
JA  - SciPost Phys.
VL  - 12
IS  - 1
SP  - 020
A1  - Halliday, Jessica
AU  - Artacho, Emilio
AB  - 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.
ER  -

@Article{10.21468/SciPostPhys.12.1.020,
	title={{Manifold curvature and Ehrenfest forces with a moving basis}},
	author={Jessica F. K. Halliday and Emilio Artacho},
	journal={SciPost Phys.},
	volume={12},
	pages={020},
	year={2022},
	publisher={SciPost},
	doi={10.21468/SciPostPhys.12.1.020},
	url={https://scipost.org/10.21468/SciPostPhys.12.1.020},
}