2026-06-02T21:11:12Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:970 2021-07-29T16:29:08Z openaire_data community-mcarchive

Bussy, Augustin Hutter, Jürg Bussy, Augustin Hutter, Jürg 2021-07-29 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. text/markdown text/plain application/zip https://doi.org/10.24435/materialscloud:js-me oai:materialscloud.org:970 mcid:2021.125 eng Materials Cloud https://doi.org/10.1039/D0CP06164F https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:zv-qy info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode MARVEL/DD4 TDDFT XAS Method development Low-scaling algorithm Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems info:eu-repo/semantics/other