DFT Calculations of X-ray Spectra: It's Time for the Users!

L. G. M. Pettersson

Fysikum, AlbaNova, Stockholm University, S-106 91 Stockholm, Sweden


The technology to compute theoretical X-ray Absorption and Emission spectra has now advanced sufficiently to provide a useful complement to the analysis of experimental data. I will describe our implementation in the Density Functional Theory (DFT) code StoBe-deMon and show some illustrative examples of applications and the accuracy that can be achieved. The aim is for a simple treatment giving a reproduction of the entire spectrum for XAS (valence, Rydberg and continuum excitations) in combination with a molecular orbital analysis on platforms ranging from laptops to workstations. For complicated model systems the quantum chemist is still needed, but many studies can now be turned over to the experimentalists themselves.



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