High-Throughput Spectroscopy and Material Discovery by Beyond-DFT Work and Data-Analysis

Explore high-throughput spectroscopy and materials discovery through beyond-DFT workflows and data-analysis frameworks in this 51-minute conference talk by Claudia Draxl from Humboldt-Universität. Delve into the challenges and opportunities presented by exascale computing in computational materials science, including the acceleration of legacy codes, high-throughput calculations of vast materials spaces, and the handling of extreme-scale data using novel data-analytics and AI tools. Discover how workflows orchestrate these components, addressing input generation, result convergence, job and error handling, and material suggestions. Examine practical examples involving spectroscopy and solar-cell data, and learn how these challenges are being tackled through developments from various research projects, including the NOMAD Center of Excellence, NOMAD data infrastructure, and the FONDA Collaborative Research Center.