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

Tkatchenko, Alexandre; Scheffler, Matthias

doi:10.1103/physrevlett.102.073005

Cited by 6,286Advanced Chemical Physics StudiesAdvanced Physical and Chemical Molecular InteractionsCrystallography and molecular interactions

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

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Tkatchenko, Alexandre, Scheffler, Matthias·2009·Physical Review Letters

DOI 10.1103/physrevlett.102.073005

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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.

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Authors: Tkatchenko, A., & Scheffler, M.
Affiliations: Fritz Haber Institute of the Max Planck Society (DE)
ORCID: Tkatchenko, Alexandre
Scheffler, Matthias
Venue: Physical Review Letters
Publisher: American Physical Society (APS)
Published: 2009-02-20
Volume: 102
Issue: 7
Pages: 073005-073005
ISSN: 0031-9007 (ISSN-L)
1079-7114
DOI: 10.1103/physrevlett.102.073005
OpenAlex: W2059885388
Cited by: 6,286
References: 35
Citations by year: 2026: 351 · 2025: 496 · 2024: 453 · 2023: 499 · 2022: 485 · 2021: 560 · 2020: 580 · 2019: 493 · 2018: 488 · 2017: 423 · 2016: 367 · 2015: 298 · 2014: 277 · 2013: 199 · 2012: 171
FWCI: 58.01
Type: journal article
Language: en
Open access: hybrid
doi.org
Licence: cc-by
creativecommons.org/licenses/by/3.0/ (vor)
Locations: Physical Review Letters (publishedVersion, cc-by)
PubMed (publishedVersion)
Open Repository and Bibliography (University of Luxembourg) (submittedVersion, cc-by-nc-sa)
MPG.PuRe (Max Planck Society) (submittedVersion, other-oa)
Max Planck Institute for Plasma Physics (submittedVersion)
RENATE (submittedVersion, cc-by-nc-nd)
RENATE (cc-by)
Funders: Alexander von Humboldt-Stiftung
Topics: Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Crystallography and molecular interactions
Keywords: van der Waals interactions, C6 coefficients, ground-state electron density, parameter-free method, exchange-correlation functionals, bonding environment, van der Waals radii, damping function

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

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