DMR Summer 2018 Newsletter (feat. Professor Kristin Persson)

Advanced spectroscopy opens up many pathways to study the local electronic environment of materials, probing the electronic structure directly, the atomic environments and the bonding; all of which are key to the development of next-generation simulations for materials discovery. Despite this importance, the collation of spectroscopic data, both experimental and theoretical is still lacking. Kristin Persson is leading an effort to build a database of spectroscopic data: Local Spectroscopic Data Initiative (LSDI). This effort employs supercomputing resources to simulate x-ray absorption (XAS) and solid-state nuclear magnetic resonance (NMR) spectra. This database of simulated spectra can be used by spectroscopists to improve their ability to rapidly identify materials and thoroughly characterize materials, possibly on-the-fly using advanced machine learning. Finally, the group is building a dissemination vehicle to bring experimental spectroscopic data back to the database and enable a more holistic approach to materials engineering and characterization. Current, the Materials Project contains more than 500,000 computed XAS spectra that can be queried, browsed, and downloaded. Read DMR Newsletter here.