Contributor info: Ms Jessica Halliday

Jessica F. K. Halliday, Emilio Artacho

SciPost Phys. 12, 020 (2022) · published 13 January 2022 | Toggle abstract · pdf

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.