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Parametrization of the Tkatchenko-Scheffler dispersion correction scheme for popular exchange-correlation density functionals: effect on the description of liquid water
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abstract
We present a list of optimized damping range parameters $s_R$ to be used with the Tkatchenko-Scheffler van der Waals dispersion-correction scheme [Phys. Rev. Lett. 102, 073005 (2009)]. The optimal $s_R$ are obtained for seven popular generalized-gradient approximation exchange-correlation density functionals: PBE, RPBE, revPBE, PBEsol, BLYP, AM05 and PW91. The optimization is carried out in the standard way by minimizing the mean absolute error of the S22 test set, where the reference interaction energies are taken from coupled-cluster calculations. With the optimized range parameters, we assess the impact of van der Waals corrections on the ability of these functionals to accurately describe structural and thermodynamic properties of liquid water: radial distribution functions, self-diffusion coefficients and standard molar entropies.
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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.
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