论文标题
实时时间相关密度功能理论中扩展系统中的电子动力学
Electron dynamics in extended systems within real-time time-dependent density functional theory
论文作者
论文摘要
由于计算成本和准确性的有益平衡,实时时间依赖的密度功能理论已成为一个有希望的第一原理框架,以描述电子实时动力学。在这里,我们讨论了围绕这种方法的最新实现,特别是在复杂的扩展系统的背景下。结果包括分析与数值传播相关的计算成本以及使用吸收边界条件时的分析。我们广泛地探索了实时描述电子电子散射的缺点,并与多体扰动理论进行了比较。审查了交换和相关性描述的现代改进。在这项工作中,我们专门关注QB@ll代码,在过去的几年中,我们主要用于这些类型的模拟,并通过指出未来需要进一步的进展来结束。
Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent implementations around this approach, in particular in the context of complex, extended systems. Results include an analysis of the computational cost associated with numerical propagation and when using absorbing boundary conditions. We extensively explore the shortcomings for describing electron-electron scattering in real time and compare to many-body perturbation theory. Modern improvements of the description of exchange and correlation are reviewed. In this work, we specifically focus on the Qb@ll code, which we have mainly used for these types of simulations over the last years, and we conclude by pointing to further progress needed going forward.