Simple renormalization schemes for multiple scattering series expansions

Phys Chem Chem Phys. 2022 Mar 2;24(9):5658-5668. doi: 10.1039/d1cp05530e.

Abstract

A number of renormalization schemes for improving the convergence of multiple scattering series expansions are investigated. Numerical tests on a small Cu(111) cluster demonstrate their effectiveness, for example increasing the rate of convergence by up to a factor 2 or by transforming a divergent series into a convergent one. These techniques can greatly facilitate multiple scattering calculations, especially for spectroscopies such as photoelectron diffraction, Auger electron diffraction, low energy electron diffraction etc., where an electron propagates with a kinetic energy of hundreds of eV in a cluster of hundreds of atoms.