论文标题
时间依赖性密度功能理论的时间分辨激进波函数
Time-resolved exciton wave functions from time-dependent density-functional theory
论文作者
论文摘要
时间依赖性密度功能理论（TDDFT）是一种计算有效的第一原理方法，用于计算绝缘体和半导体中的光谱，包括示例性效应。我们展示了如何通过kohn-sham transition密度矩阵从TDDFT中获得激烈的功能，这是在频率依赖性的线性响应方案和实时传播中。使用一维模型固体说明了该方法。特别是，我们表明我们的方法可以实时了解激子的形成和解离。这通过实时TDDFT为材料中激子动力学的时间分辨研究打开了大门。
Time-dependent density-functional theory (TDDFT) is a computationally efficient first-principles approach for calculating optical spectra in insulators and semiconductors, including excitonic effects. We show how exciton wave functions can be obtained from TDDFT via the Kohn-Sham transition density matrix, both in the frequency-dependent linear-response regime and in real-time propagation. The method is illustrated using one-dimensional model solids. In particular, we show that our approach provides insight into the formation and dissociation of excitons in real time. This opens the door to time-resolved studies of exciton dynamics in materials by means of real-time TDDFT.
