RIXS and excited states calculation with the Xclaim code

TL;DR

This paper presents Xclaim, a versatile software tool for calculating resonant inelastic x-ray scattering (RIXS) spectra using ligand-field multiplet models, including features for excited state classification and scripting automation.

Contribution

The paper introduces Xclaim, a multi-platform code capable of detailed RIXS calculations with ligand-field models, excited state classification, and command-line scripting for automation.

Findings

Xclaim accurately models RIXS spectra for various edges in d-valence metals.

The software allows full Hamiltonian diagonalization for excited state analysis.

Automation features facilitate large-scale or repetitive calculations.

Abstract

We discuss the calculation of resonant inelastic x-ray scattering (RIXS) with Xclaim, a multi-plaform code for the calculation of core-hole spectroscopy based on a ligand-field multiplet model. RIXS can be calcuated with a ligand-field model with ligands for the L$_{2,3}$, M$_{2,3}$, $K_{\alpha}$ and $K_{\beta}$ edges for $d$-valence metals. In addition, the program brings the possibility of fully diagonalizing the hamiltonian to classify the excited states. The command line use of xclaim is described for scripting purposes to help in automatizing the results that can be obtained with the graphical interface.