Ultrafast electronic dynamics in solids lies at the core of modern condensed matter and materials physics. To build up a practical ab initio method for studying solids under photoexcitation, we develop a momentum-resolved real-time time dependent density functional theory (rt-TDDFT) algorithm using numerical atomic basis, together with the implementation of both the length and vector gauge of the electromagnetic field. When applied to simulate elementary excitations in two-dimensional materials such as graphene, different excitation modes, only distinguishable in momentum space, are observed. The momentum-resolved rt-TDDFT is important and computationally efficient for the study of ultrafast dynamics in extended systems.

中文翻译：

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原子基础上的动量解析TDDFT算法，用于电子激励的实时跟踪

固体中的超快电子动力学是现代凝聚态物质和材料物理学的核心。为了建立一种在光激发下研究固体的从头算的实用方法，我们开发了一种使用数字原子基础的动量解析实时时间相关密度函数理论（rt-TDDFT）算法，以及长度和矢量规的实现电磁场。当用于模拟二维材料（例如石墨烯）中的基本激发时，观察到仅在动量空间中可区分的不同激发模式。动量分辨的rt-TDDFT对于研究扩展系统中的超快动力学非常重要，并且计算效率很高。