Journal Article

FZJ-2024-03949

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png On the calculation of irregular solutions of the Schrödinger equation for non-spherical potentials

Zeller, R. (Corresponding author)FZJ*

2024
Frontiers Media Lausanne

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Please use a persistent id in citations: doi:10.3389/fphy.2024.1393130  doi:10.34734/FZJ-2024-03949

Abstract: The irregular solutions of the stationary Schrödinger equation are important for the fundamental formal development of scattering theory. They are also necessary for the analytical properties of the Green function, which in practice can speed up calculations enormously. Despite these facts they are seldom considered in numerical treatments. The reason for this is their divergent behavior at the origin. This divergence demands high numerical precision that is difficult to achieve, in particular, for non-spherical potentials which lead to different divergence rates in the coupled angular momentum channels. Based on an unconventional treatment of boundary conditions, an integral-equation method is developed, which is capable to deal with this problem. The available precision is illustrated by electron-density calculations for NiTi in its monoclinic B19’ structure.

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Contributing Institute(s):

1. Quanten-Theorie der Materialien (PGI-1)

Research Program(s):

1. 5211 - Topological Matter (POF4-521) (POF4-521)

Appears in the scientific report 2024

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