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DMR-2D Data Framework Integration

Jan 1, 2020
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.

Authors

David Vanderbilt

Additional Materials

U.S. National Science Foundation and NSF DMREF, Materials for Our Future

This material is based upon work supported by the U.S. National Science Foundation Award No. 2015237. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the U.S. National Science Foundation. This site is maintained collaboratively by principal investigators with NSF DMREF awards, independent of the NSF.