@article{f934f46a92e4418f84816c32faba731e,
title = "A flexible and scalable scheme for mixing computed formation energies from different levels of theory",
abstract = "Computational materials discovery efforts are enabled by large databases of properties derived from high-throughput density functional theory (DFT), which now contain millions of calculations at the generalized gradient approximation (GGA) level of theory. It is now feasible to carry out high-throughput calculations using more accurate methods, such as meta-GGA DFT; however recomputing an entire database with a higher-fidelity method would not effectively leverage the enormous investment of computational resources embodied in existing (GGA) calculations. Instead, we propose here a general procedure by which higher-fidelity, low-coverage calculations (e.g., meta-GGA calculations for selected chemical systems) can be combined with lower-fidelity, high-coverage calculations (e.g., an existing database of GGA calculations) in a robust and scalable manner. We then use legacy PBE(+U) GGA calculations and new r2SCAN meta-GGA calculations from the Materials Project database to demonstrate that our scheme improves solid and aqueous phase stability predictions, and discuss practical considerations for its implementation.",
author = "Kingsbury, {Ryan S.} and Rosen, {Andrew S.} and Gupta, {Ayush S.} and Munro, {Jason M.} and Ong, {Shyue Ping} and Anubhav Jain and Shyam Dwaraknath and Horton, {Matthew K.} and Persson, {Kristin A.}",
note = "Funding Information: The authors gratefully acknowledge Stephan Lany (National Renewable Energy Laboratory) for contributing structures in the Zn–Sb–N system, Julia Yang (University of California, Berkeley) for contributing the SnBr structures, and Matthew McDermott (University of California, Berkeley) for helpful discussions regarding construction of phase diagrams with a shifted nitrogen chemical potential. This work was intellectually led by the Materials Project, which is funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, under Contract no. DE-AC02-05-CH11231: Materials Project program KC23MP. Additional support was also provided by the Data Infrastructure Building Blocks (DIBBS) Local Spectroscopy Data Infrastructure (LSDI) project funded by the National Science Foundation (NSF) under Award Number 1640899. A.S.R. acknowledges support via a Miller Research Fellowship from the Miller Institute for Basic Research in Science, University of California, Berkeley. 2 Funding Information: The authors gratefully acknowledge Stephan Lany (National Renewable Energy Laboratory) for contributing structures in the Zn–Sb–N system, Julia Yang (University of California, Berkeley) for contributing the SnBr2 structures, and Matthew McDermott (University of California, Berkeley) for helpful discussions regarding construction of phase diagrams with a shifted nitrogen chemical potential. This work was intellectually led by the Materials Project, which is funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, under Contract no. DE-AC02-05-CH11231: Materials Project program KC23MP. Additional support was also provided by the Data Infrastructure Building Blocks (DIBBS) Local Spectroscopy Data Infrastructure (LSDI) project funded by the National Science Foundation (NSF) under Award Number 1640899. A.S.R. acknowledges support via a Miller Research Fellowship from the Miller Institute for Basic Research in Science, University of California, Berkeley. Publisher Copyright: {\textcopyright} 2022, The Author(s).",
year = "2022",
month = dec,
doi = "10.1038/s41524-022-00881-w",
language = "English (US)",
volume = "8",
journal = "npj Computational Materials",
issn = "2057-3960",
publisher = "Nature Publishing Group",
number = "1",
}