论文标题
混合量子古典动力学的半经典框架
A Semiclassical Framework for Mixed Quantum Classical Dynamics
论文作者
论文摘要
复杂化学系统中量子动态模拟的半经典近似范围从严格准确的方法到计算上昂贵的方法到具有系统大小的近经典缩放的方法，但其描述量子效应的能力却有限。在对高维反应的实际研究中，极端是最佳选择：通常仅对于少数模式需要高级量子机械描述，而大多数在感兴趣事件中不发挥关键作用的环境模式都具有较低的理论水平。在此功能中，我们将改良的Filinov过滤作为均匀半经典框架中混合量子古典模拟的强大工具。
Semiclassical approximations for quantum dynamic simulations in complex chemical systems range from rigorously accurate methods that are computationally expensive to methods that exhibit near-classical scaling with system size but are limited in their ability to describe quantum effects. In practical studies of high-dimensional reactions, neither extreme is the best choice: frequently a high-level quantum mechanical description is only required for a handful of modes, while the majority of environment modes that do not play a key role in the reactive event of interest are well served with a lower level of theory. In this feature we introduce Modified Filinov filtration as a powerful tool for mixed quantum-classical simulations in a uniform semiclassical framework.
