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Quantum Chemical Calculations of X-ray Absorption and Emission Spectroscopy
(School of Chemistry, University of Nottingham, UK)
This talk will give an overview of how time-dependent density functional theory (TDDFT) can provide an efficient approach to computing near-edge X-ray absorption fine structure spectra, focusing on the failure of standard exchange-correlation functionals and the development of new functionals that improve the calculated core-excitation energies to a level of accuracy that is comparable to excitations in the ultra-violet region. It will also be shown how these methods can be extended to the calculation of X-ray emission spectra.