论文标题
从头静置的超级电池方法，用于液体中的高谐波产生
An ab initio supercell approach for high-harmonic generation in liquids
论文作者
论文摘要
许多重要的超快现象发生在液相。但是，没有实践理论可以预测液体如何对强烈的光反应。在这里，我们提出了一种$ ab〜1ain $准确的方法，以研究强烈脉冲与液体靶标的非扰动相互作用，以研究其高谐波发射。我们考虑液态水的情况，但是该方法可以应用于任何其他液体或无定形系统。使用周期性超级细胞中的CAR-Parrinello分子动力学模拟来复制液体水结构。然后，我们采用实时依赖时间的密度功能理论来评估光液体相互作用。我们概述了实用的数值条件以获得融合响应。此外，我们讨论了核超快动力学对系统非线性响应的影响。此外，通过考虑两个不同有序的冰结构，我们显示了谐波发射如何响应液态水中的远距离顺序的损失。
Many important ultrafast phenomena take place in the liquid phase. However, there is no practical theory to predict how liquids respond to intense light. Here, we propose an $ab~initio$ accurate method to study the non-perturbative interaction of intense pulses with a liquid target to investigate its high-harmonic emission. We consider the case of liquid water, but the method can be applied to any other liquid or amorphous system. The liquid water structure is reproduced using Car-Parrinello molecular dynamics simulations in a periodic supercell. Then, we employ real-time time-dependent density functional theory to evaluate the light-liquid interaction. We outline the practical numerical conditions to obtain a converged response. Also, we discuss the impact of nuclei ultrafast dynamics on the non-linear response of system. In addition, by considering two different ordered structures of ice, we show how harmonic emission responds to the loss of long-range order in liquid water.
