Theoretical standards in x-ray spectroscopies

We propose to extend our state-of-the-art, ab initio XAFS (X-ray absorption fine structure) codes, FEFF. Our current work has been highly successful in achieving accurate, user-friendly XAFS standards, exceeding the performance of both tabulated standards and other codes by a considerable margin. We now propose to add the capability to treat more complex materials. This includes multiple-scattering, polarization dependence, an approximate treatment of XANES (x-ray absorption near edge structure), and other improvements. We also plan to adapt FEFF to other spectroscopies, e.g. photoelectron diffraction (PD) and diffraction anomalous fine structure (DAFS)