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SUMMARY:John Rehr: Fast throughput calculations and the XAFS data base in the Materials Project
DESCRIPTION:Modern electronic structure theory and computational methods now permit efficient calculations of ground state properties\, as exemplified by the tabulation of many-thousands of structures in the Materials Project [1]. Complementary advances in the theory of excited states have led to efficient methods for calculations of x-ray and electron spectroscopies\, e.g.\, using the real-space Green’s multiple scattering theory in the FEFF9 code [2]. Here we discuss these developments and how they have been applied to high throughput calculations of x-ray absorption spectra in the Materials Project [3]. In particular\, the world’s largest x-ray database has been constructed\, which currently contains nearly 200\,000 computed K-edge spectra for over 40\,000 materials [4]. Recently this data base has been exploited using Machine-Learning techniques to accurately predict local coordination environments [5]. The database including the FEFF input and output files\, is freely available from the Materials Project [1]. Extensions to L-edge and XAFS spectra are in progress. \nReferences:\n[1] A. Jain et al.\, The Materials Project: A materials genome approach to accelerating materials innovation\, APL Materials 1\, 011002 (2013); https://www.materialsproject.org.\n[2] John J. Rehr et al.\, Parameter-free calculations of X-ray spectra with FEFF9\, Physical Chemistry Chemical Physics 12\, 5503 (2010).\n[3] K. Matthew\, et al.\, High-throughput computational X-ray absorption spectroscopy\, Scientific Data 5\, 180151 (2018).\n[4] Chen Zheng et al.\, Automated generation and ensemble-learned matching of X-ray absorption spectra\, npj Computational Materials 4\, 12 (2018).\n[5] Chen Zheng et al.\, Random Forest Models for Accurate Identification of Coordination Environments from X-Ray Absorption Near-Edge Structure\, Patterns 1\, 100013 (2020). \n 
URL:https://xrayabsorption.org/events/journalclub-john-rehr/
CATEGORIES:XAFS Journal Club
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