Augustin Bussy^1*, Jürg Hutter^1*

1 Department of Chemistry, University of Zurich, CH-8057 Zürich, Switzerland

* Corresponding authors emails: augustin.bussy@chem.uzh.ch, hutter@chem.uzh.ch

DOI10.24435/materialscloud:js-me [version v1]

Publication date: Jul 29, 2021

How to cite this record

Augustin Bussy, Jürg Hutter, Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems, Materials Cloud Archive 2021.125 (2021), https://doi.org/10.24435/materialscloud:js-me

Description

A new implementation of linear-response time-dependent density functional theory (LR-TDDFT) for core level near-edge absorption spectroscopy is discussed. The method is based on established LR-TDDFT approaches to X-ray absorption spectroscopy (XAS) with additional accurate approximations for increased efficiency. We validate our implementation by reproducing benchmark results at the K-edge and showing that spin–orbit coupling effects at the L2,3-edge are well described. We also demonstrate that the method is suitable for extended systems in periodic boundary conditions and measure a favorable sub-cubic scaling of the calculation cost with system size. We finally show that GPUs can be efficiently exploited and report speedups of up to a factor 2.

Materials Cloud sections using this data

Files

File name	Size	Description
README.txt MD5md5:cd269c6e20f3d91e37736d0bdef9993e	686 Bytes	README file
TDDFT_XAS_data.zip MD5md5:33073f49a1c5c2723d63b87689f38ad0	87.4 MiB	Contains all the data necessary to reproduce the figures and tables of the paper.

License

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External references

Keywords

MARVEL/DD4 TDDFT XAS Method development Low-scaling algorithm