Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data

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Date
2009
Volume
102
Issue
7
Journal
Physical Review Letters
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Publisher
College Park, Md. : APS
Abstract

We present a parameter-free method for an accurate determination of long-range van der Waals interactions from mean-field electronic structure calculations. Our method relies on the summation of interatomic C6 coefficients, derived from the electron density of a molecule or solid and accurate reference data for the free atoms. The mean absolute error in the C6 coefficients is 5.5% when compared to accurate experimental values for 1225 intermolecular pairs, irrespective of the employed exchange-correlation functional. We show that the effective atomic C6 coefficients depend strongly on the bonding environment of an atom in a molecule. Finally, we analyze the van der Waals radii and the damping function in the C6R-6 correction method for density-functional theory calculations. © 2009 The American Physical Society.

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Citation
Tkatchenko, A., & Scheffler, M. (2009). Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data (College Park, Md. : APS). College Park, Md. : APS. https://doi.org//10.1103/physrevlett.102.073005
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CC BY 3.0 Unported