Abstract
Some initial instructions for the Quanty4RIXS program written in MATLAB® are provided. The program assists in the calculation of 1s 2p RIXS and 1s 2p RIXS-MCD spectra using Quanty. Furthermore, 1s XAS and 2p 3d RIXS calculations in different symmetries can also be performed. It includes the Hartree-Fock values for the Slater integrals and spin-orbit interactions for several 3d transition metal ions that are required to create the .lua scripts containing all necessary parameters and quantum mechanical definitions for the calculations. The program can be used free of charge and is designed to allow for further adjustments of the scripts.
Highlights
This paper provides a first guidance and explanations on the usage of the Quanty4RIXS program for the calculation of resonant inelastic X-ray scattering (RIXS) and RIXS magnetic circular dichroism (RIXS–MCD) spectra
Quanty4RIXS is a graphical user interface (GUI) simplifying the creation of the :lua script which is used as an input file for Quanty
The :lua script is the standard input file for Quanty containing all parameters, quantum mechanical operators and definitions used for the calculation. (Examples of the different elements can be found at http://quanty.org/ documentation/start.) The created :lua script can either be executed directly on a local machine using Quanty4RIXS to initiate the calculation, or the :lua file can be saved and transferred to a high-performance computer to run the calculation
Summary
This paper provides a first guidance and explanations on the usage of the Quanty4RIXS program for the calculation of resonant inelastic X-ray scattering (RIXS) and RIXS magnetic circular dichroism (RIXS–MCD) spectra. Of relevance for Quanty4RIXS, Quanty calculates the RIXS intensity I for a given initial state, jÉii as Ið!i; !; " i; " oÞ = Fið!i; !; " i; " oÞ, where Éi is the correlated many-body wavefunction, which is a linear combination over the various arrangements of electrons in the orbital, and ! As a starting wavefunction to perform the final Lanczos-based diagonalization of H to obtain the RIXS spectral function for the state jÉii. For a finite temperature T > 0 K or degenerate ground states, the process can be repeated for different initial states jÉii and the results weighted and summed as given in equation (1) For this purpose the CreateResonantSpectraðÞ function does accept a list of initial states fjÉ1i i; jÉ2i i; .
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