Communication: Fully coherent quantum state hopping.
Communication: Fully coherent quantum state hopping.
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通信：完全相干量子态跳跃。
DOI：
10.1063/1.4933049
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发表时间：
2015
期刊：
影响因子：
--
通讯作者：
C. Martens
中科院分区：
文献类型：
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作者：
C. Martens
本文描述了一种模拟混合量子经典系统的全相干随机表面跳变方法。我们举例说明了在无摄动纯态动力学极限下两态量子系统的量子演化的简单但不可原谅的问题，以及在平稳和非平稳随机环境下的耗散演化。我们在Liouville表示中阐述了我们的方法，并通过轨迹的集合描述了密度矩阵元素。种群动态由表示对角密度矩阵元素的轨迹的随机表面跳表示。这些与非传统的相干随机跳变算法相结合，用于表示非对角线量子相干的轨迹。后者将轨迹的二进制（0,1）“概率”与给定状态相关联，以允许整数在大小上可以为负或大于1。与现有的表面跳变方法不同，系综的动力学是完全纠缠的，正确地捕获了量子力学的相干和非局部结构。
In this paper, we describe a new and fully coherent stochastic surface hopping method for simulating mixed quantum-classical systems. We illustrate the approach on the simple but unforgiving problem of quantum evolution of a two-state quantum system in the limit of unperturbed pure state dynamics and for dissipative evolution in the presence of both stationary and nonstationary random environments. We formulate our approach in the Liouville representation and describe the density matrix elements by ensembles of trajectories. Population dynamics are represented by stochastic surface hops for trajectories representing diagonal density matrix elements. These are combined with an unconventional coherent stochastic hopping algorithm for trajectories representing off-diagonal quantum coherences. The latter generalizes the binary (0,1) "probability" of a trajectory to be associated with a given state to allow integers that can be negative or greater than unity in magnitude. Unlike existing surface hopping methods, the dynamics of the ensembles are fully entangled, correctly capturing the coherent and nonlocal structure of quantum mechanics.