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Putting error bars on density functional theory
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Putting error bars.pdf
Date
2024-12-01
Author
Yuk, Simuck F.
Sargın, Irmak
Meyer, Noah
Krogel, Jaron T.
Beckman, Scott P.
Cooper, Valentino R.
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Predicting the error in density functional theory (DFT) calculations due to the choice of exchange–correlation (XC) functional is crucial to the success of DFT, but currently, there are limited options to estimate this a priori. This is particularly important for high-throughput screening of new materials. In this work, the structure and elastic properties of binary and ternary oxides are computed using four XC functionals: LDA, PBE-GGA, PBEsol, and vdW-DF with C09 exchange. To analyze the systemic errors inherent to each XC functional, we employed materials informatics methods to predict the expected errors. The predicted errors were also used to better the DFT-predicted lattice parameters. Our results emphasize the link between the computed errors and the electron density and hybridization errors of a functional. In essence, these results provide “error bars” for choosing a functional for the creation of high-accuracy, high-throughput datasets as well as avenues for the development of XC functionals with enhanced performance, thereby enabling the accelerated discovery and design of new materials.
URI
https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85202731969&origin=inward
https://hdl.handle.net/11511/111080
Journal
Scientific Reports
DOI
https://doi.org/10.1038/s41598-024-69194-w
Collections
Department of Metallurgical and Materials Engineering, Article
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S. F. Yuk, I. Sargın, N. Meyer, J. T. Krogel, S. P. Beckman, and V. R. Cooper, “Putting error bars on density functional theory,”
Scientific Reports
, vol. 14, no. 1, pp. 0–0, 2024, Accessed: 00, 2024. [Online]. Available: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85202731969&origin=inward.