Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume 18, Issue 2, Pages 817-827Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.1c01045
Keywords
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Funding
- National Research Foundation of Korea [NRF-2020R1A2C2007468, NRF2020R1A4A1017737]
- NSF [CHEM 1856165]
- Marie Sklodowska-Curie Grant [101033630]
- Marie Curie Actions (MSCA) [101033630] Funding Source: Marie Curie Actions (MSCA)
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HF-DFT is a common method for evaluating approximate density functionals, while DC-DFT is a theoretical framework for identifying failures of density functional approximations. Research on HF-DFT has found that in certain cases, using HF densities instead of self-consistent densities can provide more accurate and consistent energy results. A recent study reanalyzed HF-DFT and showed that DC(HF)-DFT substantially improves DFT results when SC densities are flawed.
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 reanalysis using DC-DFT shows that DC(HF)-DFT substantially improves DFT results precisely when SC densities are flawed.
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