Issue 9, 2022

Simple renormalization schemes for multiple scattering series expansions

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.

Graphical abstract: Simple renormalization schemes for multiple scattering series expansions

Article information

Article type
Paper
Submitted
03 Dec 2021
Accepted
04 Feb 2022
First published
04 Feb 2022

Phys. Chem. Chem. Phys., 2022,24, 5658-5668

Author version available

Simple renormalization schemes for multiple scattering series expansions

A. Takatsu, S. Tricot, P. Schieffer, K. Dunseath, M. Terao-Dunseath, K. Hatada and D. Sébilleau, Phys. Chem. Chem. Phys., 2022, 24, 5658 DOI: 10.1039/D1CP05530E

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