Web-CONEXS : an inroad to theoretical X-ray absorption spectroscopy
open access.
| Veröffentlicht in: | Journal of synchrotron radiation. - 1994. - 31(2024), Pt 5 vom: 01. Sept., Seite 1276-1284 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , , , , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2024
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| Zugriff auf das übergeordnete Werk: | Journal of synchrotron radiation |
| Schlagworte: | Journal Article DFT Web-CONEXS X-ray absorption near-edge structure X-ray absorption spectroscopy XANES XAS density functional theory first-principles simulation |
| Zusammenfassung: | open access. 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 |
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| Beschreibung: | Date Revised 05.09.2024 published: Print-Electronic Citation Status PubMed-not-MEDLINE |
| ISSN: | 1600-5775 |
| DOI: | 10.1107/S1600577524005630 |