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Abstract: We present a new formulation of the correlated electron-ion dynamics CEIDscheme, which systematically improves Ehrenfest dynamics by including quantumfluctuations around the mean-field atomic trajectories. We show that the methodcan simulate models of non-adiabatic electronic transitions, and test itagainst exact integration of the time-dependent Schroedinger equation. Unlikeprevious formulations of CEID, the accuracy of this scheme depends on a singletunable parameter which sets the level of atomic fluctuations included. Theconvergence to the exact dynamics by increasing the tunable parameter isdemonstrated for a model two level system. This algorithm provides a smoothdescription of the non-adiabatic electronic transitions which satisfies thekinematic constraints energy and momentum conservation and preserves quantumcoherence. The applicability of this algorithm to more complex atomic systemsis discussed.



Autor: L. Stella, M. Meister, A.J. Fisher, A.P. Horsfield

Fuente: https://arxiv.org/







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