We present a simple way to incorporate a molecule-field interaction into non-adiabatic molecular dynamics. This makes possible integrated simulation of the photoexcitaion and the ensuing photodynamics, providing accurate initial conditions that are specific for the particular wave-length and duration of the laser pulse. The proposed approach is applied to simulate the dynamics of pyrrole photodissociation. The approach is particularly convenient for the use with ab initio Multiple Cloning approach, but the idea can be implemented in other quantum dynamics methods.

中文翻译：

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Floque Hamiltonian，用于将激光脉冲的电子激发纳入非绝热动力学的模拟中

我们提出了一种将分子-场相互作用纳入非绝热分子动力学的简单方法。这样就可以对光激发和随后的光动力学进行集成仿真，从而提供特定于激光脉冲的特定波长和持续时间的精确初始条件。所提出的方法被应用于模拟吡咯光解离的动力学。该方法特别适合与从头开始的“多克隆”方法一起使用，但是可以在其他量子动力学方法中实现该思想。