Putting error bars on density functional theory

Simuck F. Yuk

doi:10.1038/s41598-024-69194-w

Putting error bars on density functional theory

2024-08-30

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Valentino R. Cooper *

DOI：10.1038/s41598-024-69194-w

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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.

Keywords:

PREDICTION UNCERTAINTY

OXIDE COMPOUNDS

GROUND-STATE

EXCHANGE

APPROXIMATIONS

SIMULATION

MODEL

DFT

Putting error bars on density functional theory

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