Modeling L2,3-edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory

Stetina, Torin F.; Kasper, Joseph M.; Li, Xiaosong

doi:10.1063/1.5091807

Title: Modeling L_2,3-edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory

Journal Article · Mon Jun 17 00:00:00 EDT 2019 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.5091807· OSTI ID:1610903

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Univ. of Washington, Seattle, WA (United States)

X-ray absorption spectroscopy (XAS) is a powerful tool that can provide physical insights into element-specific chemical processes and reactivities. Although relativistic time-dependent density functional theory (TDDFT) has been previously applied to model the L-edge region in XAS, there has not been a more comprehensive study of the choices of basis sets and density functional kernels available for variational relativistic excited state methods. In this work, we introduce the implementation of the generalized preconditioned locally harmonic residual algorithm to solve the complex-valued relativistic TDDFT for modeling the L-edge X-ray absorption spectra. Further, we investigate the L_2,3-edge spectra of a series of molecular complexes using relativistic linear response TDDFT with a hybrid iterative diagonalization algorithm. A systematic error analysis was carried out with a focus on the energetics, intensities, and magnitude of L₂–L₃ splitting compared to experiments. Additionally, the results from relativistic TDDFT calculations are compared to those computed using other theoretical methods, and the multideterminantal effects on the L-edge XAS were investigated.

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Research Organization:: Univ. of Washington, Seattle, WA (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division

Grant/Contract Number:: SC0006863; AC02-06CH11357; CHE-1856210; MRI-1624430

OSTI ID:: 1610903

Alternate ID(s):: OSTI ID: 1526662

Journal Information:: Journal of Chemical Physics, Vol. 150, Issue 23; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 26 works

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High energy resolution five-crystal spectrometer for high quality fluorescence and absorption measurements on an x-ray absorption spectroscopy beamline Llorens, Isabelle; Lahera, Eric; Delnet, William Review of Scientific Instruments, Vol. 83, Issue 6 https://doi.org/10.1063/1.4728414	journal	June 2012
Relativistic Two-Component Particle–Particle Tamm–Dancoff Approximation Williams-Young, David; Egidi, Franco; Li, Xiaosong Journal of Chemical Theory and Computation, Vol. 12, Issue 11 https://doi.org/10.1021/acs.jctc.6b00833	journal	October 2016
Origin-independent calculation of quadrupole intensities in X-ray spectroscopy Bernadotte, Stephan; Atkins, Andrew J.; Jacob, Christoph R. arXiv https://doi.org/10.48550/arxiv.1209.2225	text	January 2012
Benchtop Nonresonant X-ray Emission Spectroscopy: Coming Soon to Laboratories and XAS Beamlines Near You? Mortensen, Devon R.; Seidler, Gerald T.; Ditter, Alexander S. arXiv https://doi.org/10.48550/arxiv.1509.05711	text	January 2015
A Model Order Reduction Algorithm for Estimating the Absorption Spectrum Van Beeumen, Roel; Williams-Young, David B.; Kasper, Joseph M. arXiv https://doi.org/10.48550/arxiv.1704.05923	text	January 2017

Cited By (1)

Relativistic four-component linear damped response TDDFT for electronic absorption and circular dichroism calculations Konecny, Lukas; Repisky, Michal; Ruud, Kenneth The Journal of Chemical Physics, Vol. 151, Issue 19 https://doi.org/10.1063/1.5128564	journal	November 2019

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Title: Modeling L2,3-edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory

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