Transport properties of quantum-classical systems.
Transport properties of quantum-classical systems.
复制标题
量子经典系统的传输特性。
DOI：
10.1063/1.1925268
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发表时间：
2005
期刊：
影响因子：
--
通讯作者：
R. Kapral
中科院分区：
文献类型：
--
作者：
Hyojoon Kim;R. Kapral
推导了计算量子经典系统输运系数的相关函数表达式。从量子输运系数表达式出发，用量子经典刘维尔演化代替量子时间演化，同时通过谱密度函数保留完整的量子平衡结构，得到了结果。该方法通过选择任意算子或谱密度的不同但等效的时间演化格式，为模拟由量子子系统和经典体系组成的混合量子-经典系统的输运系数提供了多种途径。研究了单谐振子的谱密度结构，得到了精确的解析结果。通过考虑可由多体浴反应坐标描述的激活量子转移过程的速率常数，说明了该公式的实用性。
Correlation function expressions for calculating transport coefficients for quantum-classical systems are derived. The results are obtained by starting with quantum transport coefficient expressions and replacing the quantum time evolution with quantum-classical Liouville evolution, while retaining the full quantum equilibrium structure through the spectral density function. The method provides a variety of routes for simulating transport coefficients of mixed quantum-classical systems, composed of a quantum subsystem and a classical bath, by selecting different but equivalent time evolution schemes of any operator or the spectral density. The structure of the spectral density is examined for a single harmonic oscillator where exact analytical results can be obtained. The utility of the formulation is illustrated by considering the rate constant of an activated quantum transfer process that can be described by a many-body bath reaction coordinate.