FHI-aims中的实时含时密度泛函理论
Real-Time Time-Dependent Density Functional Theory within FHI-aims
摘要：
实时含时密度泛函理论（TDDFT）已经成为在第一性原理密度泛函理论水平上模拟量子动力学的一个有吸引力的工具。近年来，在这一领域取得了一些进展和应用，并有望导致新的见解。在这里，我们提出了我们的通用和高效的实时TDDFT实现到全电子数值基集DFT代码包FHI-AIMS。本文旨在简要概述我们如何执行此任务，以及通过我们的实现可以完成哪些工作。我们进一步阐明了基组大小与吸收光谱模拟结果准确性的关系。
英文摘要：
Real-Time Time-Dependent Density Functional Theory (TDDFT) has become an attractive tool to model quantum dynamics on a first-principles Density Functional Theory level. In recent years, several developments and applications in this field were achieved and hopefully lead to new insights. We present here our versatile and efficient Real-Time TDDFT implementation into the all-electron numerical basis-set DFT code package FHI-aims. This article is meant as a short overview on how we performed this task and what can be done with our implementation. We further shed light on the connection of the basis set size to the accuracy of absorption spectrum simulation results.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
