The open archive for STFC research publications

Full Record Details

DOI 10.5286/raltr.2022002
Persistent URL http://purl.org/net/epubs/work/51662496
Record Status Checked
Record Id 51662496
Title Global optimization of crystal field parameter fitting in Mantid
Abstract Currently local optimization algorithms are used by the Mantid software package to fit parameters to crystal field data, however such fits are extremely sensitive to the selection of initial parameters. Even introducing a small perturbation to the initial parameters can change the fitting significantly, hence there is a need to consider a global, rather than a local, optimization approach to fit crystal field data. In this report, we propose and test several different global optimization algorithms that could be integrated into Mantid’s fitting routines to try and make crystal field fitting more robust. Our numerical results on two real-world datasets demonstrate that there is great benefit to the use of global optimization for crystal field parameter fitting in Mantid.
Organisation STFC , SCI-COMP
Funding Information
Related Research Object(s):
Licence Information: Creative Commons Attribution 4.0 International (CC BY 4.0)
Language English (EN)
Type Details URI(s) Local file(s) Year
Report RAL Technical Reports RAL-TR-2022-002. STFC, 2022. RAL-TR-2022-002.pdf 2022