DMR-2D Data Framework Integration
Existing materials databases, constructed in the spirit of the Materials Genome Initiative, are built almost exclusively by DFT engines, and thus frequently make incorrect predictions for correlated materials. Here, instead, a wide spectrum of materials are systematically characterized by a variety of DFT and beyond-DFT level theories.
David Vanderbilt
Spectral Function Database for Correlated Materials
•Partnership of
•DMREF 1629059 (Rutgers)
•DMREF 1629260 (Minnesota)
•DMREF 1334867 (Stony Brook)
•"Leadership Class" NSF supercomputer time allocation
Existing materials databases, constructed in the spirit of the Materials Genome Initiative, are built almost exclusively by DFT engines, and thus frequently make incorrect predictions for correlated materials. Here, instead, a wide spectrum of materials are systematically characterized by a variety of DFT and beyond-DFT level theories:
•DFT and DFT+U
•Meta-GGA
•DFT hybrids such as B3LYP
•GW
•DFT+DMF
The resulting database, hosted as part of the JARVIS database at NIST, is expanding rapidly.