Correcting Dispersion Corrections with Density-Corrected DFT
Almost all empirical parametrizations of dispersion corrections in DFT use only energy errors, thereby mixing functional and density-driven errors. We introduce density and dispersion-corrected DFT (D<sup>2</sup>C-DFT), a dual-calibration approach that accounts for density delocalization errors when parametrizing dispersion interactions. We simply exclude density-sensitive reactions from the training data. We find a significant reduction in both errors and variation among several semilocal functionals and their global hybrids when tailored dispersion corrections are employed with Hartree-Fock densities.
Authors
- Eunji Sim (ORCID: https://orcid.org/0000-0002-4139-0960)
- Mingyu Sim (ORCID: https://orcid.org/0009-0004-1446-0689)
- Hayoung Yu (ORCID: https://orcid.org/0000-0003-3272-6503)
- Minhyeok Lee (ORCID: https://orcid.org/0009-0002-7858-351X)
- Kieron Burke (ORCID: https://orcid.org/0000-0002-6159-0054)
- Byeongjae Kim (ORCID: https://orcid.org/0009-0005-6672-6976)
- Mihira Sogal
- Youngsam Kim (ORCID: https://orcid.org/0000-0001-8020-0130)
Institutions
- Yonsei University (KR)
- University of California, Irvine (US)
Publication Details
- Journal
- Journal of Chemical Theory and Computation
- Published
- 2024-08-09
- DOI
- https://doi.org/10.1021/acs.jctc.4c00689
- Citations
- 6
- Primary Topic
- Advanced Chemical Physics Studies
- Type
- article
- Field-Weighted Citation Impact
- 2.03
Funders
- National Science Foundation
- National Research Foundation of Korea
- Korea Environmental Industry and Technology Institute