Simple renormalization schemes for multiple scattering series expansions

Aika Takatsu (1) , Sylvain Tricot (2) , Philippe Schieffer (2) , Kevin Dunseath (2) , Mariko Terao-Dunseath (2) , Keisuke Hatada (1) , Didier Sébilleau (2)

1 University of Toyama
2 IPR - Institut de Physique de Rennes

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 , where an electron propagates with a kinetic energy of hundreds of eV in a cluster of hundreds of atoms.

Keywords: Spectroscopy; Quantum dynamics

Domains: Physics [physics]; Physics [physics]; Physics [physics]; Chemical Physics [physics.chem-ph]; Physics [physics]; Condensed Matter [cond-mat]; Physics [physics]; Physics [physics]; Atomic Physics [physics.atom-ph]

Aika Takatsu, Sylvain Tricot, Philippe Schieffer, Kevin Dunseath, Mariko Terao-Dunseath, et al.. Simple renormalization schemes for multiple scattering series expansions. Physical Chemistry Chemical Physics, 2022, 24 (9), pp.5658-5668. ⟨10.1039/D1CP05530E⟩. ⟨hal-03594619⟩