Jin Jinshuang, Welack Sven, Luo JunYan, Li Xin-Qi, Cui Ping, Xu Rui-Xue, Yan YiJing
Department of Chemistry, Hong Kong University of Science and Technology, Kowloon, Hong Kong.
J Chem Phys. 2007 Apr 7;126(13):134113. doi: 10.1063/1.2713104.
A hierarchical equations of motion formalism for a quantum dissipation system in a grand canonical bath ensemble surrounding is constructed on the basis of the calculus-on-path-integral algorithm, together with the parametrization of arbitrary non-Markovian bath that satisfies fluctuation-dissipation theorem. The influence functionals for both the fermion or boson bath interaction are found to be of the same path integral expression as the canonical bath, assuming they all satisfy the Gaussian statistics. However, the equation of motion formalism is different due to the fluctuation-dissipation theories that are distinct and used explicitly. The implications of the present work to quantum transport through molecular wires and electron transfer in complex molecular systems are discussed.
基于路径积分算法的微积分,结合满足涨落耗散定理的任意非马尔可夫浴的参数化,构建了围绕巨正则浴系综的量子耗散系统的层次运动方程形式。发现费米子或玻色子浴相互作用的影响泛函与正则浴具有相同的路径积分表达式,前提是它们都满足高斯统计。然而,由于明确使用的不同涨落耗散理论,运动方程形式有所不同。讨论了本工作对通过分子线的量子输运以及复杂分子系统中电子转移的意义。