||The theoretical activity makes
use of DFT
based techniques to obtain X-ray absorption and X-ray emission
spectra which are used to bring in new ideas and
interpretations of experimental data.
|We utilize a large number of theoretical approaches
and we have ourselves developed new methods
to compute XAS and XES spectra using both MO-cluster and,
more recently periodic
plane-waves based approaches, including also dynamical effects in the spectra though molecular dynamics simulations.
As a group we are among the main developers of a
first-principles code called StoBe-deMon. The manual can be found here.