Robust non-adiabatic molecular dynamics for metals and insulators

Simple item page
dc.creatorStella, L.
dc.creatorMeister, M.
dc.creatorFisher, A. J.
dc.creatorHorsfield, A. P.
dc.date2007-10-23
dc.date.accessioned2026-07-07T08:48:45Z
dc.date.available2026-07-07T08:48:45Z
dc.descriptionWe present a new formulation of the correlated electron-ion dynamics (CEID) scheme, which systematically improves Ehrenfest dynamics by including quantum fluctuations around the mean-field atomic trajectories. We show that the method can simulate models of non-adiabatic electronic transitions, and test it against exact integration of the time-dependent Schroedinger equation. Unlike previous formulations of CEID, the accuracy of this scheme depends on a single tunable parameter which sets the level of atomic fluctuations included. The convergence to the exact dynamics by increasing the tunable parameter is demonstrated for a model two level system. This algorithm provides a smooth description of the non-adiabatic electronic transitions which satisfies the kinematic constraints (energy and momentum conservation) and preserves quantum coherence. The applicability of this algorithm to more complex atomic systems is discussed.
dc.description36 pages, 5 figures. Accepted for publication in Journal of Chemical Physics
dc.identifierhttps://arxiv.org/abs/0710.4229
dc.identifierhttp://arxiv.org/abs/0710.4229
dc.identifierJ. Chem. Phys. 127, 214104 (2007)
dc.identifierdoi:10.1063/1.2801537
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/144055
dc.subjectMaterials Science
dc.titleRobust non-adiabatic molecular dynamics for metals and insulators
dc.typetext

Files

Collections

arXiv