HIGHLIGHTS
- Who: Sebastian Ehlert et al. from the (UNIVERSITY) have published the research work: Simple DFT-D3: Library first implementation of the D3 dispersion correction, in the Journal: (JOURNAL) of 29/Nov/2024
SUMMARY
The application of Kohn-Sham density functional theory (KSDFT) (Kohn and amp; Sham, 1965) has become an indispensable tool for computational modeling. Semilocal KS-DFT often fails to accurately describe long-range correlation effects, such as dispersion interactions, in many exchange-correlation functionals (Stefan Grimme et_al, 2016). Additive dispersion corrections, like the D3 (S. Grimme et_al, 2010) or D4 (Caldeweyher . . .
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