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

Autor:	Carbone, Matthew R., Meng, Fanchen, Vorwerk, Christian, Maurer, Benedikt, Peschel, Fabian, Qu, Xiaohui, Stavitski, Eli, Draxl, Claudia, Vinson, John, Lu, Deyu
Rok vydání:	2022
Předmět:	Condensed Matter - Materials Science
Druh dokumentu:	Working Paper
Popis:	First-principles computational spectroscopy is a critical tool for interpreting experiment, performing structure refinement, and developing new physical understanding. Systematically setting up input files for different simulation codes and a diverse class of materials is a challenging 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. Comment: 3 pages, 1 figure, software can be found open source under the BSD-3-clause license at https://github.com/AI-multimodal/Lightshow
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2211.04452 Zobrazit plný text záznamu View this record from Arxiv