Xclaim: a graphical interface for the calculation of core-hole spectroscopies

TL;DR

Xclaim is a user-friendly graphical tool that calculates core-hole spectroscopies and ground state properties for transition metals using a multiplet model with many-body Hamiltonian components.

Contribution

It introduces a versatile, cross-platform graphical interface for calculating various core-hole spectroscopies within a comprehensive multiplet model, integrating multiple interactions.

Findings

Calculates XAS, XPS, PES, and IPES spectra for d- and f-valence metals.

Supports multiple operating systems including Linux, Windows, and MacOS.

Utilizes Hartree-Fock estimates for key interaction parameters.

Abstract

Xclaim (x-ray core level atomic multiplets) is a graphical interface for the calculation of core-hole spectroscopy and ground state properties within a charge-transfer multiplet model taking into account a many-body hamiltonian with Coulomb, spin-orbit, crystal-field, and hybridization interactions. Using Hartree-Fock estimates for the Coulomb and spin-orbit interactions and ligand field parameters (crystal-field, hybridization and charge-transfer energy) the program can calculate x-ray absorption spectroscopy (XAS), x-ray photoemission spectroscopy (XPS), photoemission spectrospcy (PES) and inverse photoemission (IPES) for d- and f-valence metals and different absorption edges. The program runs in Linux, Windows and MacOS platforms.