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.

Statistical mechanics of quantum-classical systems with holonomic constraints

SERGI, ALESSANDRO
2006-01-01

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.
2006
Inglese
STAMPA
124
2
024110-1
024110-10
10
http://aip.scitation.org/doi/10.1063/1.2159477
Internazionale
Esperti anonimi
Nonadiabatic Chemical-Reactions, Molecular-Dynamics Simulation, Proton-Transfer Reactions, Non-Hamiltonian Systems, Spin-Polarized Plasma; Reaction-Rates, Surface, Transitions
no
info:eu-repo/semantics/article
Sergi, Alessandro
14.a Contributo in Rivista::14.a.1 Articolo su rivista
1
262
none
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11570/1669787
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