Data di Pubblicazione:
2006
Abstract:
The statistical mechanics of quantum-classical systems with holonomic constraints is formulated rigorously by unifying the classical Dirac bracket and the quantum-classical bracket in matrix form. The resulting Dirac quantum-classical theory, which conserves the holonomic constraints exactly, is then used to formulate time evolution and statistical mechanics. The correct momentum-jump approximation for constrained systems arises naturally from this formalism. Finally, in analogy with what was found in the classical case, it is shown that the rigorous linear-response function of constrained quantum-classical systems contains nontrivial additional terms which are absent in the response of unconstrained systems.
Tipologia CRIS:
14.a.1 Articolo su rivista
Keywords:
Nonadiabatic Chemical-Reactions, Molecular-Dynamics Simulation, Proton-Transfer Reactions, Non-Hamiltonian Systems, Spin-Polarized Plasma; Reaction-Rates, Surface, Transitions
Elenco autori:
Sergi, Alessandro
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