论文标题
实时时间依赖于FHI-AIM中的实时密度功能理论
Real-Time Time-Dependent Density Functional Theory within FHI-aims
论文作者
论文摘要
实时时间依赖性密度功能理论（TDDFT）已成为模拟第一原理密度功能理论水平上的量子动力学的有吸引力的工具。近年来，该领域的几项开发和应用已得到实现，并希望能带来新的见解。我们在这里向全电子数值基准DFT代码软件包FHI-AIMS提出了多功能和高效的实时TDDFT实现。本文是关于我们如何执行此任务以及实施方法可以完成的简要概述。我们进一步阐明了基集大小与吸收光谱仿真结果的准确性的连接。
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.
