Convergent N2-scaling iterative method of photoelectron diffraction and low-energy electron diffraction for ordered or disordered systems

摘要

We present results of a convergent iterative method of photoelectron diffraction and low-energy electron diffraction. The computation time of this method scales as N2, where N is the dimension of the propagator matrix, rather than N3 as in conventional Gaussian substitutional methods. We show that the Rehr-Albers separable-representation cluster approach or slab-type nonseparable methods can all be cast in this iterative form. The convergence of this method is demonstrated for different materials. With the substantial savings in computational time and no loss in numerical accuracy, this method will be very useful in future applications of multiple-scattering theory, particularly for systems either involving very large unit cells (200-700 atoms) or where no long-range order is present. ©1999 The American Physical Society.