Electron dynamics in extended systems within real-time time-dependent density-functional theory
Electron dynamics in extended systems within real-time time-dependent density-functional theory
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DOI：
10.1557/s43579-022-00273-7
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发表时间：
2022-09-28
影响因子：
1.9
通讯作者：
Schleife, Andre
中科院分区：
文献类型：
--
作者：
Kononov, Alina;Lee, Cheng-Wei;Schleife, Andre
由于在计算成本和精度之间取得了有益的平衡，实时含时密度泛函理论已经成为描述电子实时动力学的一种很有前途的第一性原理框架。在这里，我们将讨论围绕此方法的最新实现，特别是在复杂、可扩展系统的上下文中。结果包括与数值传播和使用吸收边界条件相关的计算成本的分析。我们广泛地探讨了实时描述电子-电子散射的不足，并与多体微扰理论进行了比较。回顾了交换和关联描述的现代改进。在这项工作中，我们特别关注QB@ll代码，在过去几年中，我们主要将其用于这些类型的模拟，最后我们指出了未来需要取得的进一步进展。
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.