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Lookup NU author(s): Professor Thomas Penfold
This work is licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).
Accurate analysis of the rich information contained within X-ray spectra usually calls for detailed electronic structure theory simulations. However, density functional theory (DFT), time-dependent DFT and many-body perturbation theory calculations increasingly require the use of advanced codes running on high-performance computing (HPC) facilities. Consequently, many researchers who would like to augment their experimental work with such simulations are hampered by the compounding of nontrivial knowledge requirements, specialist training and significant time investment. To this end, we present Web-CONEXS, an intuitive graphical web application for democratizing electronic structure theory simulations. Web-CONEXS generates and submits simulation workflows for theoretical X-ray absorption and X-ray emission spectroscopy to a remote computing cluster. In the present form, Web-CONEXS interfaces with three software packages: ORCA, FDMNES and Quantum ESPRESSO, and an extensive materials database courtesy of the Materials Project API. These software packages have been selected to model diverse materials and properties. Web-CONEXS has been conceived with the novice user in mind; job submission is limited to a subset of simulation parameters. This ensures that much of the simulation complexity is lifted and preliminary theoretical results are generated faster. Web-CONEXS can be leveraged to support beam time proposals and serve as a platform for preliminary analysis of experimental data.
Author(s): Elliott J, Rogalev V, Wilson N, Duta M, Reynolds CJ, Filik J, Penfold TJ, Diaz-Moreno S
Publication type: Article
Publication status: Published
Journal: Journal of Synchrotron Radiation
Year: 2024
Volume: 31
Issue: 5
Print publication date: 01/09/2024
Online publication date: 01/08/2024
Acceptance date: 12/06/2024
Date deposited: 03/08/2024
ISSN (print): 0909-0495
ISSN (electronic): 1600-5775
Publisher: Wiley-Blackwell Publishing Ltd.
URL: https://doi.org/10.1107/S1600577524005630
DOI: 10.1107/S1600577524005630
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