Putting error bars on density functional theory.

ABSTRACT: 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 hybridizati

SUBMITTER: Yuk SF 

PROVIDER: S-EPMC11364665 | biostudies-literature | 2024 Aug

REPOSITORIES: biostudies-literature