An extension of stochastic hierarchy equations of motion for the equilibrium correlation functions

被引:11
|
作者
Ke, Yaling
Zhao, Yi [1 ]
机构
[1] Xiamen Univ, Collaborat Innovat Ctr Chem Energy Mat, State Key Lab Phys Chem Solid Surfaces, Coll Chem & Chem Engn, Xiamen 361005, Peoples R China
来源
JOURNAL OF CHEMICAL PHYSICS | 2017年 / 146卷 / 21期
基金
美国国家科学基金会;
关键词
PATH CENTROID DENSITY; QUANTUM DISSIPATIVE SYSTEMS; TIME-CORRELATION-FUNCTIONS; POLYMER MOLECULAR-DYNAMICS; CONDENSED-PHASE REACTIONS; TRANSITION-STATE THEORY; THERMAL RATE CONSTANTS; STATISTICAL-MECHANICS; SEMICLASSICAL APPROXIMATIONS; INTEGRAL CALCULATION;
D O I
10.1063/1.4984260
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
A traditional stochastic hierarchy equations of motion method is extended into the correlated real-time and imaginary-time propagations, in this paper, for its applications in calculating the equilibrium correlation functions. The central idea is based on a combined employment of stochastic unravelling and hierarchical techniques for the temperature-dependent and temperature-free parts of the influence functional, respectively, in the path integral formalism of the open quantum systems coupled to a harmonic bath. The feasibility and validity of the proposed method are justified in the emission spectra of homodimer compared to those obtained through the deterministic hierarchy equations of motion. Besides, it is interesting to find that the complex noises generated from a small portion of real-time and imaginary-time cross terms can be safely dropped to produce the stable and accurate position and flux correlation functions in a broad parameter regime.
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页数:8
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