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Issue 8, 2021

Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems

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Abstract

We discuss our implementation of linear-response time-dependent density functional theory (LR-TDDFT) for core level near-edge absorption spectroscopy. 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.

Graphical abstract: Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems

Supplementary files

Article information


Submitted
27 Nov 2020
Accepted
07 Feb 2021
First published
08 Feb 2021

This article is Open Access

Phys. Chem. Chem. Phys., 2021,23, 4736-4746
Article type
Paper

Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems

A. Bussy and J. Hutter, Phys. Chem. Chem. Phys., 2021, 23, 4736 DOI: 10.1039/D0CP06164F

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

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