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DOE OSTI · 1477360

High-throughput computational X-ray absorption spectroscopy

Mathew, Kiran·Zheng, Chen·Winston, Donald·Chen, Chi·Dozier, Alan·Rehr, John J.·Ong, Shyue Ping·Persson, Kristin A.
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Abstract

X-ray absorption spectroscopy (XAS) is a widely-used materials characterization technique. In this work we present a database of computed XAS spectra, using the Green's formulation of the multiple scattering theory implemented in the FEFF code. With more than 500,000 K-edge X-ray absorption near edge (XANES) spectra for more than 40,000 unique materials, this database constitutes the largest existing collection of computed XAS spectra to date. The data is openly distributed via the Materials Project, enabling researchers across the world to access it for free and use it for comparisons with experiments and further analysis.

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36 MATERIALS SCIENCEatomistic modelsmaterials sciencescientific data

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Mathew, Kiran, Zheng, Chen, Winston, Donald, Chen, Chi, Dozier, Alan, Rehr, John J., Ong, Shyue Ping, Persson, Kristin A.. 2018-07-31. High-throughput computational X-ray absorption spectroscopy. https://doi.org/10.1038/sdata.2018.151

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