开放量子系统中量子动力学的非马尔可夫效应研究。

IF 5.7 1区 化学 Q2 CHEMISTRY, PHYSICAL
Mariia Ivanchenko, Peter L Walters, Fei Wang
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引用次数: 0

摘要

通过对凝聚态环境中量子动力学过程的简化描述,得到了具有记忆核的运动方程。这种记忆效应被称为非马尔可夫性,与无记忆或马尔可夫性相比,它表现出更复杂的动力学,许多化学系统已经通过数值模拟证明了其表现出非马尔可夫量子动力学。明确地说,记忆如何影响动态过程在很大程度上仍未被探索。在这项工作中,我们重点研究了从动力学中分离非马尔可夫贡献的方法,并研究了非马尔可夫效应。具体来说,我们开发了一个严格的程序,将精确的非马尔可夫量子传播子映射到林德布莱德形式。因此,它允许我们从非马尔可夫性特征的林德布拉量中提取负衰减率。通过包含或排除时间演化中的负速率,我们可以确定非马尔可夫性对系统的相干性、纠缠性和平衡态分布等特性的影响。对这种动态过程的记忆效应的理解表明利用非马尔可夫性进行量子控制的可能性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Investigating Non-Markovian Effects on Quantum Dynamics in Open Quantum Systems.

The reduced description of the quantum dynamic processes in the condensed phase environment leads to the equation of motion with a memory kernel. Such a memory effect, termed non-Markovianity, presents more complex dynamics compared to its memoryless or Markovian counterpart, and many chemical systems have been demonstrated through numerical simulations to exhibit non-Markovian quantum dynamics. Explicitly how the memory impacts the dynamic process remains largely unexplored. In this work, we focus on ways to separate the non-Markovian contributions from the dynamics and study the non-Markovian effects. Specifically, we developed a rigorous procedure for mapping the exact non-Markovian quantum propagator to the Lindblad form. Consequently, it allows us to extract the negative decay rate from the Lindbladian that is the signature of the non-Markovianity. By including or excluding the negative rate in the time evolution, we can decisively pinpoint the influence of non-Markovianity on the system's properties such as coherence, entanglement, and equilibrium state distribution. The understanding of such memory effects on the dynamic process suggests the possibility of leveraging non-Markovianity for quantum control.

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来源期刊
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation 化学-物理:原子、分子和化学物理
CiteScore
9.90
自引率
16.40%
发文量
568
审稿时长
1 months
期刊介绍: The Journal of Chemical Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere. Papers reporting new theories, methodology, and/or important applications in quantum electronic structure, molecular dynamics, and statistical mechanics are appropriate for submission to this Journal. Specific topics include advances in or applications of ab initio quantum mechanics, density functional theory, design and properties of new materials, surface science, Monte Carlo simulations, solvation models, QM/MM calculations, biomolecular structure prediction, and molecular dynamics in the broadest sense including gas-phase dynamics, ab initio dynamics, biomolecular dynamics, and protein folding. The Journal does not consider papers that are straightforward applications of known methods including DFT and molecular dynamics. The Journal favors submissions that include advances in theory or methodology with applications to compelling problems.
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