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• W3206104476 abstract "HF-DFT, the practice of evaluating approximate density functionals on Hartree-Fock densities, has long been used in testing density functional approximations. Density-corrected DFT (DC-DFT) is a general theoretical framework for identifying failures of density functional approximations by separating errors in a functional from errors in its self-consistent (SC) density. Most modern DFT calculations yield highly accurate densities, but important characteristic classes of calculation have large density-driven errors, including reaction barrier heights, electron affinities, radicals and anions in solution, dissociation of heterodimers, and even some torsional barriers. Here, the HF density (if not spin-contaminated) usually yields more accurate and consistent energies than those of the SC density. We use the term DC(HF)-DFT to indicate DC-DFT using HF densities only in such cases. A recent comprehensive study (J. Chem. Theory Comput. 2021, 17, 1368$-$1379) of HF-DFT led to many unfavorable conclusions. A re-analysis using DC-DFT shows that DC(HF)-DFT substantially improves DFT results precisely when SC densities are flawed." @default.
• W3206104476 created "2021-10-25" @default.
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• W3206104476 date "2021-10-15" @default.
• W3206104476 modified "2023-10-18" @default.
• W3206104476 title "Density-corrected DFT explained: Questions and answers" @default.
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• W3206104476 doi "https://doi.org/10.48550/arxiv.2110.07849" @default.
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