M. Vaarkamp et al., A NEW METHOD FOR PARAMETERIZATION OF PHASE-SHIFT AND BACKSCATTERING AMPLITUDE, Physica. B, Condensed matter, 209(1-4), 1995, pp. 159-160
Parameterization of phase and backscattering amplitude with cubic spli
nes is described. Using these cubic spline, the analytical partial der
ivatives of the plane wave EXAFS function can be calculated. The use o
f analytical partial derivatives decreases the CPU time needed for a r
efinement by over 60% for a three shell system compared to a refinemen
t with partial derivatives calculated with the finite difference metho
d.