Full Potential Multiple Scattering for X-ray Spectroscopies

TL;DR

This paper introduces a Full Potential Multiple Scattering scheme for X-ray spectroscopies that improves computational efficiency and accuracy over traditional Muffin-Tin methods by simplifying the scattering problem and reducing convergence issues.

Contribution

It presents a novel FP-MS approach that generalizes existing methods, overcoming limitations through a new single-cell scattering solution and an improved multiple scattering equation derivation.

Findings

Enhanced computational efficiency in X-ray spectroscopy analysis.

Reduced convergence issues compared to traditional methods.

Reliable work with only one truncation parameter.

Abstract

We present a Full Potential Multiple Scattering (FP-MS) scheme for the interpretation of several X-ray spectroscopies that is a straightforward generalization of the more conventional Muffin-Tin (MT) version. Like this latter, it preserves the intuitive description of the physical process under consideration and overcomes some of the limitations of the existing FP-MS codes. It hinges on a fast and efficient method for solving the single cell scattering problem that avoids the convergence drawbacks of the angular momentum (AM) expansion of the cell shape function and relies on an alternative derivation of the multiple scattering equations (MSE) that allows us to work reliably with only one truncation parameter, {\it i.e.} the number of local basis functions in the expansion of the global scattering function determined by the classical relation $l_{\rm max} \sim k R$.