Phase space features and statistical aspects of forward - Backward semiclassical dynamics
Phase space features and statistical aspects of forward - Backward semiclassical dynamics
复制标题
前向-后向半经典动力学的相空间特征和统计方面
DOI：
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发表时间：
2004
期刊：
影响因子：
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通讯作者：
N. Makri
中科院分区：
文献类型：
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作者：
N. Wright;N. Makri
前向-后向半经典动力学（FBSD）已成为一种实用的准经典方法，用于在系统的初始状态中包含重要的量子力学效应，同时保留后续动力学的经典描述。时间相关函数或期望值的 FBSD 表达式构成了相应量子力学量的严格固定相极限，但可以用相对较小的计算能力进行评估。虽然允许包含零点能量等重要效应，但将初始条件的量子力学表示与动力学的经典处理混合至少在原则上是不一致的。在本文中，我们研究了这个问题的各种表现形式。具体来说，我们研究了量化 FBSD 相空间密度的经典演化以及模型系统中详细平衡条件的有效性。我们的研究结果表明，不一致的量子经典处理的实际后果通常意义不大，并建议进行具体测试来检查多原子系统中 FBSD 计算的准确性。
Forward-backward semiclassical dynamics (FBSD) has emerged as a practical quasiclassical methodology for including important quantum mechanical effects in the initial state of a system, while retaining a classical description of the subsequent dynamics. FBSD expressions for time correlation functions or expectation values constitute rigorous stationary phase limits of the corresponding quantum mechanical quantities but can be evaluated with relatively little computational power. While allowing the inclusion of important effects such as zero point energy, the mixing of a quantum mechanical representation of the initial condition with a classical treatment of the dynamics is at least in principle inconsistent. In this paper we investigate various manifestations of this issue. Specifically, we examine the classical evolution of the quantized FBSD phase space density and the validity of the detailed balance condition in model systems. Our findings indicate that the practical consequences of the inconsistent quantum-classical treatment generally are of minor significance and suggest specific tests for checking the accuracy of FBSD calculations in polyatomic systems.