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Lookup NU author(s): Conor Rankine, Professor Thomas Penfold
This is the authors' accepted manuscript of an article that has been published in its final definitive form by American Chemical Society, 2021.
For re-use rights please refer to the publisher's terms and conditions.
The development of high-brilliance third- and fourth-generationlight sources such as synchrotrons and X-ray free-electron lasers (XFELs), theemergence of laboratory-based X-ray spectrometers, and instrumental andmethodological advances in X-ray absorption (XAS) and (non)resonant emission(XES and RXES/RIXS) spectroscopies have had far-reaching effects across thenatural sciences. However, new kinds of experiments, and their ever-higherresolution and data acquisition rates, have brought acutely into focus the challengeof accurately, quickly, and cost-effectively analyzing the data; a far-from-trivial taskthat demands detailed theoretical calculations that are capable of capturingsatisfactorily the underlying physics. The past decade has seen significant advancesin the theory of core-hole spectroscopies for this purpose, driven by all of the developments above and-crucially-a surge in demand. In this Perspective, we discuss the challenges of calculating core-excited states and spectra, and state-of-the-art developments in electronic structure theory, dynamics, and data-driven/machine-led approaches toward their better description.
Author(s): Rankine CD, Penfold TJ
Publication type: Article
Publication status: Published
Journal: Journal of Physical Chemistry A
Year: 2021
Volume: 125
Issue: 20
Pages: 4276-4293
Print publication date: 27/05/2021
Online publication date: 17/03/2021
Acceptance date: 08/03/2021
Date deposited: 19/03/2021
ISSN (print): 1089-5639
ISSN (electronic): 1520-5215
Publisher: American Chemical Society
URL: https://doi.org/10.1021/acs.jpca.0c11267
DOI: 10.1021/acs.jpca.0c11267
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