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
Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction
Grimme, S. (2006) · Journal of Computational Chemistry · doi:10.1002/jcc.20495 · Cited by 31,214
van der Waals Volumes and Radii
Bondì, A. (1964) · The Journal of Physical Chemistry · doi:10.1021/j100785a001 · Cited by 19,375
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Grimme, S. (2004) · Journal of Computational Chemistry · doi:10.1002/jcc.20078 · Cited by 5,212
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Van der Waals density functional: Self-consistent potential and the nature of the van der Waals bond
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Grimme, S., Antony, J., Ehrlich, S., & Krieg, H. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3382344 · Cited by 59,686
Effect of the damping function in dispersion corrected density functional theory
Grimme, S., Ehrlich, S., & Goerigk, L. (2011) · Journal of Computational Chemistry · doi:10.1002/jcc.21759 · Cited by 28,221
Advanced capabilities for materials modelling with Q uantum ESPRESSO
Giannozzi, P., Andreussi, O., Brumme, T., Bunau, O., Buongiorno Nardelli, M., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Cococcioni, M., et al. (2017) · Journal of Physics: Condensed Matter · doi:10.1088/1361-648x/aa8f79 · Cited by 8,361
Van der Waals density functionals applied to solids
Klimeš, J., Bowler, D. R., & Michaelides, A. (2011) · Physical Review B · doi:10.1103/physrevb.83.195131 · Cited by 4,624
The atomic simulation environment—a Python library for working with atoms
Larsen, A. H., Mortensen, J. J., Blomqvist, J., Castelli, I. E., Christensen, R., Dułak, M., Friis, J., Groves, M. N., Hammer, B., Hargus, C., et al. (2017) · Journal of Physics Condensed Matter · doi:10.1088/1361-648x/aa680e · Cited by 4,790
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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