In dispersion-corrected DFT, zero-damping outperforms Becke-Johnson damping for dynamic properties of liquid water with PBE and RPBE, because its repulsive short-range gradient compensates GGA over-structuring.
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Impact of the damping function in dispersion-corrected density functional theory on the properties of liquid water
In dispersion-corrected DFT, zero-damping outperforms Becke-Johnson damping for dynamic properties of liquid water with PBE and RPBE, because its repulsive short-range gradient compensates GGA over-structuring.