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. 2006 Jan 14;124(2):024110.
doi: 10.1063/1.2159477.

Statistical mechanics of quantum-classical systems with holonomic constraints

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Statistical mechanics of quantum-classical systems with holonomic constraints

Alessandro Sergi. J Chem Phys. .

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.

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