Published May 1, 2018
| Version v1
Journal article
Quanty4RIXS: a program for crystal field multiplet calculations of RIXS and RIXS–MCD spectra using Quanty
- 1. Utrecht University, 3584 CA Utrecht (Netherlands)
- 2. University of Saskatchewan, Saskatoon, Saskatchewan (Canada)
- 3. University of British Columbia, Vancouver, British Columbia (Canada)
- 4. Heidelberg University, 69120 Heidelberg (Germany)
Description
Documentation of the Quanty4RIXS program is presented with instructions for setup and usage. 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.
Availability note (English)
Available from http://dx.doi.org/10.1107/S1600577518004058; Available from http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5929360Additional details
Identifiers
- DOI
- 10.1107/S1600577518004058;
- PII
- S1600577518004058;
Publishing Information
- Journal Title
- Journal of Synchrotron Radiation
- Journal Volume
- 25
- Journal Issue
- Pt 3
- Journal Page Range
- p. 899-905
- ISSN
- 0909-0495
- CODEN
- JSYRES
INIS
- Country of Publication
- Denmark
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 49086854
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; S46: INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND TECHNOLOGY;
- Descriptors DEI
- ABSORPTION SPECTROSCOPY; CRYSTAL FIELD; HARTREE-FOCK METHOD; L-S COUPLING; QUANTUM MECHANICS; SLATER METHOD; SPECTRA; TRANSITION ELEMENTS; X-RAY SPECTROSCOPY
- Descriptors DEC
- APPROXIMATIONS; CALCULATION METHODS; COUPLING; ELEMENTS; INTERMEDIATE COUPLING; MECHANICS; METALS; SPECTROSCOPY
Optional Information
- Copyright
- Copyright (c) Patric Zimmermann et al. 2018
- Notes
- PMCID: PMC5929360; PMID: 29714203; PUBLISHER-ID: ve5082; OAI: oai:pubmedcentral.nih.gov:5929360; This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.