This $148,554 Project Grant awarded by the National Science Foundation (NSF) Office of Advanced Cyberinfrastructure under the Computer and Information Science and Engineering program (CFDA 47.070) aims to develop an open-source, high-fidelity materials database for quantum materials. The key products and services to be delivered are:
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Implementation of high-throughput algorithms using modern quantum many-body methods, including a combination of Density Functional Theory (DFT) and Dynamical Mean Field Theory (DMFT), to build a new high-fidelity database of quantum materials properties. This will address limitations of existing materials databases that rely solely on DFT.
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Use of artificial intelligence tools, such as transfer learning, to enhance the accuracy of large-scale DFT-based materials databases by leveraging the new high-fidelity DFT+DMFT database.
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Creation of freely available infrastructure and tutorials to ensure accessibility of the new databases to the broader scientific community.
The three-year project runs from September 1, 2023 through August 31, 2026 and is being conducted by the West Virginia University Research Corporation, a non-profit subsidiary of the 1862 Land Grant university. No subawards are planned under this grant.
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