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van der Waals Interactions in Density-Functional Theory: Intermolecular Complexes
Abstract
In previous work ( J. Chem. Theory Comput. 2009, 5, 719), we assessed the performance of standard semilocal exchange-correlation density functionals plus the nonempirical dispersion model of Becke and Johnson ( J. Chem. Phys. 2007, 127, 154108) on binding energy curves of rare-gas diatomics. The results were encouraging. In this work, we extend our study to 65 intermolecular complexes representing a wide variety of van der Waals interactions including dispersion, hydrogen bonding, electrostatic, and stacking. Comparisons are made with other density-functional methods for van der Waals interactions in the literature.
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Citations
Cites
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
Chai, J.-D., & Head-Gordon, M. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b810189b · Cited by 14,648
Cited by
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
Density functional theory with London dispersion corrections
Grimme, S. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.30 · Cited by 2,829
Accurate and Efficient Method for Many-Body van der Waals Interactions
Tkatchenko, A., DiStasio, R. A., Car, R., & Scheffler, M. (2012) · Physical Review Letters · doi:10.1103/physrevlett.108.236402 · Cited by 1,528
Nonlocal van der Waals density functional: The simpler the better
Vydrov, O. A., & Van Voorhis, T. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3521275 · Cited by 1,312
Riley, K. E., Pitoňák, M., Jurečka, P., & Hobza, P. (2010) · Chemical Reviews · doi:10.1021/cr1000173 · Cited by 759
Metadata
- Authors
- Kannemann, F. O., & Becke, A. D.
- Venue
- Journal of Chemical Theory and Computation
- Publisher
- American Chemical Society (ACS)
- Published
- 2010-03-26
- Volume
- 6
- Issue
- 4
- Pages
- 1081-1088
- ISSN
- 1549-9618 (ISSN-L)
- 1549-9626
- OpenAlex
- W2002322198
- Cited by
- 165
- References
- 1
- FWCI
- 11.20
- Type
- journal article
- Language
- en
- Open access
- closed
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
