The annual “Swedish eScience Academy” will take place in Uppsala October 16-17 (lunch-lunch).

Registration and more information on the event’s web page.

If you have any questions about registration, travel and accommodation, please contact Academic Conferences at” Questions about poster presentations etc should be adressed to

eSSENCE research in focus

First-principles modelling of the L-edge X-Ray Absorption Spectroscopy of Transition Metal Oxides and Organic Molecules with Transition Metals Centers

The x-ray absorption spectroscopy at the L-edge represents a unique tool to investigate the properties of highly correlated materials like transition metal (TM) oxides and organic compounds with TM centers. The underlying physical process is the photo-excitation of 2p electrons into unoccupied 3d levels. The latter are responsible for a variety of phenomena like spin ordering, Kondo resonances and superconductivity, of the uttermost relevance for possible applications. Moreover, when the L-edge absorption spectra are measured with circularly polarized x-rays, specific sum rules applied to the spectra provide a unique probe of the magnetic properties of ferromagnetic materials. The theoretical description of these electronic excitations still poses a big challenge for ab initio methods, and therefore novel computational approaches have to be developed. In fact, in addition to the intrinsic difficulty in describing the strong correlation of the d electrons, complex phenomena have necessarily to be accounted for, like the ligand field generated by the neighbouring atoms, the multiplet structure associated with the spin-orbit coupling in 2p and 3d shells as well as the final state with a 2p hole, all having a strong effect on the absorption spectra.


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