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Semiempirical van der Waals correction to the density functional description of solids and molecular structures
Abstract
The influence of a simple semiempirical van der Waals (vdW) correction on the description of dispersive, covalent, and ionic bonds within density functional theory is studied. The correction is based on the asymptotic London form of dispersive forces and a damping function for each pair of atoms. It thus depends solely on the properties of the two atoms irrespective of their environment and is numerically very efficient. The correction is tested in comparison with results obtained using the generalized gradient approximation or the local density approximation for exchange and correlation. The results are also compared with reference values from experiment or quantum chemistry methods. In order to probe the universality and transferability of the semiempirical vdW correction, a range of solids and molecular systems with covalent, heteropolar, and vdW bonds are studied.
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Cites
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Self-interaction correction to density-functional approximations for many-electron systems
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Cited by
Tkatchenko, A., & Scheffler, M. (2009) · Physical Review Letters · doi:10.1103/physrevlett.102.073005 · Cited by 6,286
Bučko, T., Hafner, J., Lebègue, S., & Ángyán, J. G. (2010) · The Journal of Physical Chemistry A · doi:10.1021/jp106469x · Cited by 1,121
Li, Y., Wu, D., Zhou, Z., Cabrera, C. R., & Chen, Z. (2012) · The Journal of Physical Chemistry Letters · doi:10.1021/jz300792n · Cited by 445
Long range interactions in nanoscale science
French, R. H., Parsegian, V. A., Podgornik, R., Rajter, R. F., Jagota, A., Luo, J., Asthagiri, D., Chaudhury, M. K., Chiang, Y.-M., Granick, S., et al. (2010) · Reviews of Modern Physics · doi:10.1103/revmodphys.82.1887 · Cited by 441
Adsorption of Aromatic and Anti-Aromatic Systems on Graphene through π−π Stacking
Björk, J., Hanke, F., Palma, C.-A., Samori, P., Cecchini, M., & Persson, M. (2010) · The Journal of Physical Chemistry Letters · doi:10.1021/jz101360k · Cited by 409
Metadata
- Authors
- Ortmann, F., Bechstedt, F., & Schmidt, W. G.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2006-05-02
- Volume
- 73
- Issue
- 20
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2021107698
- Cited by
- 798
- References
- 5
- Type
- journal article
- Language
- en
- Open access
- closed
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