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

TL;DR

This paper introduces an efficient implementation of Real-Time TDDFT within the FHI-aims code, enabling accurate quantum dynamics simulations and analyzing the impact of basis set size on spectral results.

Contribution

We developed and integrated a versatile Real-Time TDDFT module into the FHI-aims all-electron DFT package, enhancing its capabilities for quantum dynamic simulations.

Findings

Implementation allows accurate absorption spectrum simulations.

Basis set size significantly influences spectral accuracy.

The method is versatile for various quantum dynamic applications.

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.