The methods that add dispersion energies to interaction energies computed using density-functional theory (DFT), known as DFT+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.
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| http://dx.doi.org/10.1103/PhysRevLett.121.113402 | DOI Listing |
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