Real-Time Time-Dependent Density Functional Theory within FHI-aims

Joscha Hekele; Peter Kratzer

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arXiv · 2008.08845

Real-Time Time-Dependent Density Functional Theory within FHI-aims

Joscha Hekele·Peter Kratzer

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Abstract

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.

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Joscha Hekele, Peter Kratzer. 2020-08-20. Real-Time Time-Dependent Density Functional Theory within FHI-aims. https://arxiv.org/abs/2008.08845

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