Lightshow: a Python package for generating computational x-ray absorption spectroscopy input files

Journal Article · 29 July 2023 · Journal of Open Source Software

DOI: https://doi.org/10.21105/joss.05182 · OSTI ID:1993761

Carbone, Matthew R.  ^[1]; Meng, Fanchen  ^[1]; Vorwerk, Christian  ^[2]; Maurer, Benedikt  ^[3]; Peschel, Fabian  ^[3]; Qu, Xiaohui  ^[1]; Stavitski, Eli  ^[1]; Draxl, Claudia  ^[3]; Vinson, John  ^[4]; Lu, Deyu  ^[1]

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1. Brookhaven National Laboratory (BNL), Upton, NY (United States)
2. Univ. of Chicago, IL (United States)
3. Humboldt Univ. of Berlin (Germany)
4. National Inst. of Standards and Technology (NIST), Gaithersburg, MD (United States)

First-principles computational spectroscopy is a critical tool for interpreting experiment, per- forming structure refinement, and developing new physical understanding. Systematically setting up input files for different simulation codes and a diverse class of materials is a challeng- ing task with a very high barrier-to-entry, given the complexities and nuances of each individual simulation package. This task is non-trivial even for experts in the electronic structure field and nearly formidable for non-expert researchers. Lightshow solves this problem by providing a uniform abstraction for writing computational x-ray spectroscopy input files for multiple popular codes, including FEFF, VASP, OCEAN, exciting and XSpectra. Its extendable framework will also allow the community to easily add new functions and to incorporate new simulation codes.

• Research Organization: Brookhaven National Laboratory (BNL), Upton, NY (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE); German Research Foundation (DFG)
• Grant/Contract Number: SC0012704
• OSTI ID: 1993761
• Report Number(s): BNL-224653-2023-JAAM
• Journal Information: Journal of Open Source Software, Journal Name: Journal of Open Source Software Journal Issue: 87 Vol. 8; ISSN 2475-9066
• Publisher: Open Source Initiative - NumFOCUSCopyright Statement
• Country of Publication: United States
• Language: English