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Progress in the Theory of X‐ray Spectroscopy: From Quantum Chemistry to Machine Learning and Ultrafast Dynamics

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.

Publication metadata

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


DOI: 10.1021/acs.jpca.0c11267


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