Manifold curvature and Ehrenfest forces with a moving basis

Autor:	Halliday, Jessica F. K., Artacho, Emilio
Rok vydání:	2021
Předmět:	Condensed Matter - Other Condensed Matter Physics - Chemical Physics
Zdroj:	SciPost Phys. 12, 020 (2022)
Druh dokumentu:	Working Paper
DOI:	10.21468/SciPostPhys.12.1.020
Popis:	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. Comment: 4 pages, no figures, as accepted in SciPost Physics
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2107.05092 Zobrazit plný text záznamu View this record from Arxiv