In this paper, we discuss coupled-trajectory schemes for molecular-dynamics simulations of excited-state processes. New coupled-trajectory strategies to capture decoherence effects, revival of coherence and nonadiabatic interferences in long-time dynamics are proposed, and compared to independent-trajectory schemes. The working framework is provided by the exact factorization of the electron–nuclear wave function, and it exploits ideas emanating from various surface-hopping schemes. The new coupled-trajectory algorithms are tested on a one-dimensional two-state system using different model parameters which allow one to induce different dynamics. The benchmark is provided by the numerically exact solution of the time-dependent Schrödinger equation.

中文翻译：

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具有耦合轨迹的非绝热动力学

在本文中，我们讨论了激发态过程的分子动力学模拟的耦合轨迹方案。提出了新的耦合轨迹策略来捕获退相干效应、恢复相干性和长期动力学中的非绝热干扰，并与独立轨迹方案进行比较。工作框架由电子-核波函数的精确分解提供，它利用了各种表面跳跃方案的思想。新的耦合轨迹算法在一维二维系统上使用不同的模型参数进行了测试，这些参数允许引起不同的动力学。基准由与时间相关的薛定谔方程的数值精确解提供。