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Nonlocal van der Waals Density Functional Made Simple
Abstract
We derive a nonlocal correlation functional that adequately describes van der Waals interactions not only in the asymptotic long-range regime but also at short range. Unlike its precursor, developed by Langreth, Lundqvist, and co-workers, the new functional has a simple analytic form, finite for all interelectron separations, well behaved in the slowly varying density limit, and generalized to spin-polarized systems.
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Citations
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
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
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
Chemical accuracy for the van der Waals density functional
Klimeš, J., Bowler, D. R., & Michaelides, A. (2010) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/22/2/022201 · Cited by 3,587
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
- Vydrov, O. A., & Van Voorhis, T.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2009-08-06
- Volume
- 103
- Issue
- 6
- Pages
- 063004-063004
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2104873860
- Cited by
- 386
- References
- 0
- FWCI
- 15.80
- Type
- journal article
- Language
- en
- Open access
- closed
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- Vydrov, O. A., & Van Voorhis, T. (2009). Nonlocal van der Waals Density Functional Made Simple. Physical Review Letters. https://doi.org/10.1103/physrevlett.103.063004
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