CP2K、XAS core level

Inner-shell spectroscopy by the Gaussian and augmented plane wave method

Marcella Iannuzzi and Jürg Hutter 

Phys. Chem. Chem. Phys., 2007, 9, 1599-1610
DOI: 10.1039/B615522G 

A method for inner-shell spectroscopy simulations based on all-electron GAPW is presented. Accuracy and efficiency are discussed for molecular and condensed matter systems.