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Correcting Dispersion Corrections with Density-Corrected DFT.

Minhyeok Lee1, Byeongjae Kim1, Mingyu Sim1

  • 1Department of Chemistry, Yonsei University, 50 Yonsei-ro Seodaemun-gu, Seoul 03722, Korea.

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|August 9, 2024
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Summary
This summary is machine-generated.

Density and dispersion-corrected DFT (D2C-DFT) improves dispersion corrections by excluding density-sensitive reactions. This dual-calibration approach reduces errors and variations in density functional theory calculations.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Materials science

Background:

  • Empirical parametrizations of dispersion corrections in DFT often mix functional and density-driven errors.
  • Existing methods rely solely on energy errors, limiting accuracy.

Purpose of the Study:

  • Introduce a dual-calibration approach, Density and Dispersion-Corrected DFT (D2C-DFT).
  • Improve the parametrization of dispersion interactions by accounting for density delocalization errors.

Main Methods:

  • Exclude density-sensitive reactions from training datasets.
  • Employ tailored dispersion corrections with Hartree-Fock densities.

Main Results:

  • Achieved a significant reduction in both errors and variations.
  • Demonstrated improved performance across several semilocal functionals and global hybrids.
  • Validated the effectiveness of the D2C-DFT approach.

Conclusions:

  • D2C-DFT offers a more robust method for dispersion corrections in DFT.
  • Accounting for density delocalization errors leads to more accurate and reliable results.
  • The approach enhances the predictive power of DFT for various chemical systems.