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- W2891813748 abstract "The methods that add dispersion energies to interaction energies computed using density-functional theory (DFT), known as $mathrm{DFT}+mathrm{D}$ methods, taper off the dispersion energies at distances near van der Waals minima and smaller based on an assumption that DFT starts to reproduce the dispersion energies there. We show that this assumption is not correct as the alleged contribution behaves unphysically and originates to a large extent from nonexchange-correlation terms. Thus, dispersion functions correct DFT in this region for deficiencies unrelated to dispersion interactions." @default.
- W2891813748 created "2018-09-27" @default.
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- W2891813748 date "2018-09-12" @default.
- W2891813748 modified "2023-10-05" @default.
- W2891813748 title "Do Semilocal Density-Functional Approximations Recover Dispersion Energies at Small Intermonomer Separations?" @default.
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- W2891813748 doi "https://doi.org/10.1103/physrevlett.121.113402" @default.
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