| Abstract | Ab initio calculations of photo-electron scattering factors have significantly improved both the reliability and modeling flexibility for EXAFS data analysis compared to using scattering factors derived from experimental standards. While these calculations and analysis procedures have been in wide use for analysis for more than a decade, even single scattering EXAFS analysis is still a difficult and time-consuming task for non-experts. More importantly, there are still challenges in the statistical treatment of EXAFS analysis using theoretical calculations, including the ability to easily apply outside knowledge to the analysis. One particularly important issue is that even the most current calculations from FEFF use approximations in the loss terms that lead to substantial misfits to experimental data that are well outside the experimental uncertainties. While the typical accuracies of current analysis are generally acceptable, recent theoretical advances have the potential to improve fit quality and lower uncertainties for many analysis problems, and may allow more robust automation of EXAFS analysis.
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