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van der Waals Interactions in Density-Functional Theory
Abstract
We present a framework for long-range density-functional theory which is valid for interactions between isolated fragments of matter at large separation. The van der Waals coefficients for interactions between a large number of pairs of atoms are calculated and compared to available first-principles calculations. The success in this test case shows a way of extending density-functional theory calculations with local or semilocal approximations to include van der Waals forces.
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Citations
Cites
Self-Consistent Equations Including Exchange and Correlation Effects
Kohn, W., & Sham, L. J. (1965) · Physical Review · doi:10.1103/physrev.140.a1133 · Cited by 64,135
Cited by
Grimme, S., Antony, J., Ehrlich, S., & Krieg, H. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3382344 · Cited by 59,686
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
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
Maximally localized Wannier functions: Theory and applications
Marzari, N., Mostofi, A. A., Yates, J. R., Souza, I., & Vanderbilt, D. (2012) · Reviews of Modern Physics · doi:10.1103/revmodphys.84.1419 · Cited by 3,283
Density functional theory with London dispersion corrections
Grimme, S. (2011) · WIREs Computational Molecular Science · doi:10.1002/wcms.30 · Cited by 2,829
Metadata
- Authors
- Andersson, Y., Langreth, D. C., & Lundqvist, B. I.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 1996-01-01
- Volume
- 76
- Issue
- 1
- Pages
- 102-105
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2054910013
- Cited by
- 512
- References
- 1
- FWCI
- 11.04
- Type
- journal article
- Language
- en
- Open access
- closed
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- Andersson, Y., Langreth, D. C., & Lundqvist, B. I. (1996). van der Waals Interactions in Density-Functional Theory. Physical Review Letters. https://doi.org/10.1103/physrevlett.76.102
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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.
