2020/08/20 by Joscha Hekele, Peter Kratzer, Hekele, Joscha +1 · 1 citation
Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Basis (linear algebra) #Computational Physics (physics.comp-ph) #Computer science #Density functional theory #FOS: Physical sciences #Field (mathematics) #Materials Science (cond-mat.mtrl-sci) #Mathematics #Physics #Physics of Superconductivity and Magnetism #Quantum mechanics #Set (abstract data type) #Spectroscopy and Quantum Chemical Studies #Statistical physics #Theoretical computer science #Time-dependent density functional theory #cond-mat.mtrl-sci #physics.comp-ph
paper · pdf · doi:10.48550/arxiv.2008.08845
published in arXiv (Cornell University) (Cornell University) · 6 pages, 2 figures, 3 tables
arxiv created 2020/08/20 · openalex publication_date 2020/08/20 · arxiv updated 2020/08/21 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06
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.