纠缠非厄米开放系统的变分方法。

IF 5.8 1区 化学 Q2 CHEMISTRY, PHYSICAL Journal of Chemical Theory and Computation Pub Date : 2025-04-22 Epub Date: 2025-04-03 DOI:10.1021/acs.jctc.5c00018
Jiarui Zeng, Wen-Qiang Xie, Yang Zhao
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引用次数: 0

摘要

伪模模型有效地捕获了自由度显著降低的开放量子系统的非摄动动力学。然而,它受到希尔伯特空间维数的指数增长的限制。为了克服计算上的挑战,我们提出了一种将多重Davydov Ansatz与Choi-Jamiolkowski同构相结合的新方法。在此框架内,将Lindblad方程转换为双希尔伯特空间中的非厄米方程Schrödinger,并使用时变分原理确定其动力学。算例验证了该方法的有效性。我们首先讨论Davydov Ansatz如何适用于具有单个伪模的模型。将该方法推广到多个伪模,我们证明了Ansatz有效地规避了Hilbert空间的指数增长。此外,该方法还能够解决多浴场景中出现的潜在交叉点。该方法对各种类型的伪模模型和其他耗散系统具有潜在的适用性,为开放量子动力学的研究提供了一个有前途的工具。
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Variational Approach to Entangled Non-Hermitian Open Systems.

The pseudomode model effectively captures the nonperturbative dynamics of open quantum systems with significantly reduced degrees of freedom. However, it is limited by the exponential growth of the Hilbert space dimension. To overcome the computational challenges, we propose a novel method that combines the multiple Davydov Ansatz with the Choi-Jamiolkowski isomorphism. Within this framework, the Lindblad equation is transformed into the non-Hermitian Schrödinger equation in a double Hilbert space, with its dynamics determined using the time-dependent variational principle. Three cases are calculated to demonstrate the effectiveness of the proposed method. We first discuss how the Davydov Ansatz works for the model with a single pseudomode. Extending the method to multiple pseudomodes, we show that the Ansatz effectively circumvents the exponential growth of the Hilbert space. Additionally, the method is also capable of addressing potential intersections that emerge in multibath scenarios. This approach offers potential applicability to various types of pseudomode models and other dissipative systems, providing a promising tool for the studies of open quantum dynamics.

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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Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere.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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