Parametrization of the Tkatchenko-Scheffler dispersion correction scheme for popular exchange-correlation density functionals: effect on the description of liquid water

2017/04/03 by Caro, Miguel A. · 1 citation
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Radioactive element chemistry and processing #Soft Condensed Matter (cond-mat.soft) #Spectroscopy and Quantum Chemical Studies

paper · pdf · doi:10.48550/arxiv.1704.00761

openalex publication_date 2017/04/03 · openalex created_date 2017/06/23 · openalex updated_date 2026/07/28

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.

Citations

• Projector augmented-wave method
• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
• The missing term in effective pair potentials
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

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• Impact of the damping function in dispersion-corrected density functional theory on the properties of liquid water

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