Sergi Alessandro
Dipartimento di Fisica, Universitá degli Studi di Messina, Contrada Papardo, 98166 Messina, Italy.
J Chem Phys. 2006 Jan 14;124(2):024110. doi: 10.1063/1.2159477.
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.
通过将经典狄拉克括号和量子 - 经典括号统一为矩阵形式,严格地构建了具有完整约束的量子 - 经典系统的统计力学。由此产生的狄拉克量子 - 经典理论能够精确地保持完整约束,进而用于构建时间演化和统计力学。这种形式体系自然地产生了约束系统正确的动量跳跃近似。最后,与经典情形类似,结果表明约束量子 - 经典系统的严格线性响应函数包含无约束系统响应中不存在的非平凡附加项。