laser驱动的分子动力学中的表面跳跃方法
Surface hopping methodology in laser-driven molecular dynamics
摘要：
利用分子波函数的精确因式分解的形式给出了激光驱动分子动力学的经验表面跳跃方法的理论证明[Abedi等人，PRL $\textbf{105}$，123002（2010）]在其量子经典极限中。采用一个完全可解的$\textrm H_2^{\;+}$样模型系统，它表明，在这种方法中，确定性的经典核运动在一个单一的时间相关的表面上描述了相同的物理随机（跳跃诱导）运动在几个表面上，提供Floquet表面应用。这两种量子经典方法都能很好地描述极端不同解离情形下的精确核波包动力学。使用Born-Oppenheimer曲面或瞬时Born-Oppenheimer曲面的跳跃方案完全失败。
英文摘要：
A theoretical justification of the empirical surface hopping method for the laser-driven molecular dynamics is given utilizing the formalism of the exact factorization of the molecular wavefunction [Abedi et al., PRL $\textbf{105}$, 123002 (2010)] in its quantum-classical limit. Employing an exactly solvable $\textrm H_2^{\;+}$-like model system, it is shown that the deterministic classical nuclear motion on a single time-dependent surface in this approach describes the same physics as stochastic (hopping-induced) motion on several surfaces, provided Floquet surfaces are applied. Both quantum-classical methods do describe reasonably well the exact nuclear wavepacket dynamics for extremely different dissociation scenarios. Hopping schemes using Born-Oppenheimer surfaces or instantaneous Born-Oppenheimer surfaces fail completely.
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