Recursion method for multiple-scattering XAFS Debye–Waller factors

An efficient, finite temperature, recursion method (RM) is introduced for calculations of the mean-square relative displacements a 2 in multiple scattering (MS) XAFS Debye-Waller factors.Instead of calculating total projected densities of modes, the calculations are based on a double (f-function representation.Results for the Debye-Waller factors are found to be in agreement with equation-of-motion (EM) method to within about 10% percent for all MS paths.