Simple renormalization schemes for multiple scattering series expansions

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

研究成果: ジャーナルへの寄稿学術論文査読

抄録

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.

本文言語英語
ページ(範囲)5658-5668
ページ数11
ジャーナルPhysical Chemistry Chemical Physics
24
9
DOI
出版ステータス出版済み - 2022/03/07

ASJC Scopus 主題領域

  • 物理学および天文学一般
  • 物理化学および理論化学

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