论文标题
确切的分解冒险：非束缚状态的一种有希望的方法
Exact Factorization Adventures: A Promising Approach for Non-bound States
论文作者
论文摘要
对分子中非结合状态的动力学进行建模需要准确描述电子运动如何影响核运动，反之亦然。确切的分解方法（XF）方法提供了独特的视角，因为它提供了对核子系统或电子子系统作用的潜力，这些潜力包含耦合以确切方式与其他子系统的影响。我们简要回顾了XF构想在不同领域中的各种应用，以及这些潜力的特征如何有助于解释两种不同激光驱动的解离机制。我们介绍了评估最近基于XF的混合量子古典近似值中耦合术语的不同方式的详细研究，在该方法中，实际耦合的轨迹或模拟模仿耦合的辅助轨迹都使用，并在两个表面上的型框架中讨论它们的效果，并讨论它们在严格的混合量子上的效果。
Modeling the dynamics of non-bound states in molecules requires an accurate description of how electronic motion affects nuclear motion and vice-versa. The exact factorization (XF) approach offers a unique perspective, in that it provides potentials that act on the nuclear subsystem or electronic subsystem, which contain the effects of the coupling to the other subsystem in an exact way. We briefly review the various applications of the XF idea in different realms, and how features of these potentials aid in the interpretation of two different laser-driven dissociation mechanisms. We present a detailed study of the different ways the coupling terms in recently-developed XF-based mixed quantum-classical approximations are evaluated, where either truly coupled trajectories, or auxiliary trajectories that mimic the coupling are used, and discuss their effect in both a surface-hopping framework as well as the rigorously-derived coupled-trajectory mixed quantum-classical approach.
