Speaker
Description
The Joint Automated Repository for Various Integrated Simulations (JARVIS) hosted by the National Institute of Standards and Technology (NIST) is an integrated infrastructure to accelerate materials discovery and design, motivated by the Materials Genome Initiative (MGI). JARVIS uses density functional theory (DFT), beyond DFT methods (GW, DMFT, Quantum Monte Carlo), classical force-fields (FF), quantum computation, and machine learning (ML) techniques, all publicly hosted at: https://jarvis.nist.gov. This talk will primarily focus on JARVIS-DFT, which consists of over 70,000 materials and over 1 million calculated properties, all of which are continuously expanding. Apart from other DFT databases, JARVIS-DFT contains data calculated with more robust density functionals such as meta-GGAs and van der Waals (vdW) functionals, using strict k-point and energy cutoff convergence criteria. In addition, novel properties such as solar spectroscopic limited maximum efficiency, topological properties, magnetic anisotropy and Curie temperature for 2D magnets, and superconducting transition temperatures have recently been added to JARVIS-DFT. Calculated properties in the JARVIS-DFT database have also been used as a screening criteria for more sophisticated, higher-order Quantum Monte Carlo and electron-phonon coupling calculations. This talk will also include an interactive overview of the user friendly tools of JARVIS-DFT, with the intention that workshop participants will be able to use these tools for their future research.
