量子主方程的随机捆绑耗散。

IF 5.5 1区 化学 Q2 CHEMISTRY, PHYSICAL
Journal of Chemical Theory and Computation Pub Date : 2025-04-22 Epub Date: 2025-04-02 DOI:10.1021/acs.jctc.5c00145
Sayak Adhikari, Roi Baer
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引用次数: 0

摘要

Lindblad主方程是描述开放量子系统演化的基本工具,但其计算复杂性带来了重大挑战,特别是对于大型系统。本文介绍了Lindblad耗散的随机表示,通过捆绑Lindblad算子来解决这一挑战。随机耗散保持林德布莱德形式,确保完全积极和痕迹保存动力学。我们通过考虑一个莫尔斯振荡器耦合到一个自旋槽来证明这种方法的有效性。我们的数值实验表明,即使在Hilbert空间维数较大的情况下,少量随机捆绑算子也能准确地捕获系统的动力学。该方法为研究开放量子系统提供了新的视角,并提供了一种计算效率高的方法来模拟其动力学。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Stochastically Bundled Dissipators for the Quantum Master Equation.

Stochastically Bundled Dissipators for the Quantum Master Equation.

Stochastically Bundled Dissipators for the Quantum Master Equation.

Stochastically Bundled Dissipators for the Quantum Master Equation.

The Lindblad master equation is a fundamental tool for describing the evolution of open quantum systems, but its computational complexity poses a significant challenge, especially for large systems. This article introduces a stochastic representation of the Lindblad dissipator that addresses this challenge by bundling the Lindblad operators. The stochastic dissipator maintains the Lindblad form, ensuring completely positive and trace-preserving dynamics. We demonstrate the effectiveness of this method by considering a Morse oscillator coupled to a spin bath. Our numerical experiments show that a small number of stochastically bundled operators can accurately capture the system's dynamics, even when the Hilbert space dimension is large. This method offers a new perspective on open quantum systems and provides a computationally efficient way to simulate their 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Theory and Computation invites new and original contributions with the understanding that, if accepted, they will not be published elsewhere.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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