Welcome to the homepage of Dr. Nick Besley

I am an Associate Professor in Theoretical Chemistry here at the University of Nottingham. My group is interested in developing and applying quantum chemical methods to study a wide range of problems. For more information on my Research, see the "Research" sections.

I would welcome applications (from UK or EU) from students interested in a PhD position in my group.

Latest Paper:

Kohn-Sham density functional theory calculations of non-resonant and resonant X-ray emission spectroscopy

Magnus W. D. Hanson-Heine, Michael W. George and Nicholas A. Besley published in Journal of Chemical Physics

The simulation of non-resonant and resonant (resonant inelastic X-ray scattering) X-ray emission spectroscopy based upon Kohn-Sham density functional theory is investigated. Accurate non-resonant X-ray emission spectra with the correct energy scale are obtained when short-range corrected exchange-correlation functionals designed for the calculation of X-ray absorption spectroscopy are used. It is shown that this approach can be extended to simulate resonant inelastic X-ray scattering by using a reference determinant that describes a core-excited state. For this spectroscopy, a standard hybrid functional, B3LYP, gives accurate spectra that reproduce the features observed in experiment. However, correctly describing subtle changes in the spectra arising from different intermediate states is more challenging.

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