Data di Pubblicazione:
2007
Abstract:
An approach to the quantum-classical mechanics of phase space dependent operators, which has been proposed recently, is remodeled as a formalism for wave fields. Such wave fields obey a system of coupled nonlinear equations that can be written by means of a suitable non-Hamiltonian bracket. As an example, the theory is applied to the relaxation dynamics of the spin-boson model. In the adiabatic limit, a good agreement with calculations performed by the operator approach is obtained. Moreover, the theory proposed in this paper can take nonadiabatic effects into account without resorting to surface-hopping approximations. Hence, the results obtained follow qualitatively those of previous surface-hopping calculations and increase by a factor of (at least) 2, the time length over which nonadiabatic dynamics can be propagated with small statistical errors. Moreover, it is worth to note that the dynamics of quantum-classical wave fields proposed here is a straightforward non-Hamiltonian generalization of the formalism for nonlinear quantum mechanics that Weinberg introduced recently. (c) 2007 American Institute of Physics.
Tipologia CRIS:
14.a.1 Articolo su rivista
Keywords:
Surface-Hopping Dynamics, Molecular-Dynamics, Proton-Transfer, Nonadiabatic Processes, Influnce Functionals; Conical Intersections, Semiclassiclal Theory, Self-Energy, Mechanics, Electrodynamics
Elenco autori:
Sergi, Alessandro
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