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Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data

Alexandre Tkatchenko and Matthias Scheffler
Phys. Rev. Lett. 102, 073005 – Published 20 February 2009

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 C6R6 correction method for density-functional theory calculations.

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  • Received 3 November 2008

DOI:https://doi.org/10.1103/PhysRevLett.102.073005

This article is available under the terms of the Creative Commons Attribution 3.0 License. Further distribution of this work must maintain attribution to the author(s) and the published article’s title, journal citation, and DOI.

Authors & Affiliations

Alexandre Tkatchenko and Matthias Scheffler

  • Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany

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Vol. 102, Iss. 7 — 20 February 2009

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