The DOI matches its Crossref record; 35 of the 35 references it cites were found in a registry or an index.
Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
Open accessAbstract
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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Citations
Cites
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Metadata
- Authors
- Tkatchenko, A., & Scheffler, M.
- Affiliations
- Fritz Haber Institute of the Max Planck Society (DE)
- 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
- 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
- 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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