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Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
Open accessAbstract
Electron dispersion forces play a crucial role in determining the structure and properties of biomolecules, molecular crystals, and many other systems. However, an accurate description of dispersion is highly challenging, with the most widely used electronic structure technique, density functional theory (DFT), failing to describe them with standard approximations. Therefore, applications of DFT to systems where dispersion is important have traditionally been of questionable accuracy. However, the last decade has seen a surge of enthusiasm in the DFT community to tackle this problem and in so-doing to extend the applicability of DFT-based methods. Here we discuss, classify, and evaluate some of the promising schemes to emerge in recent years. A brief perspective on the outstanding issues that remain to be resolved and some directions for future research are also provided.
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Cites
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Cited by
The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies
Kirklin, S., Saal, J. E., Meredig, B., Thompson, A., Doak, J. W., Aykol, M., Rühl, S., & Wolverton, C. (2015) · npj Computational Materials · doi:10.1038/npjcompumats.2015.10 · Cited by 2,378
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B97-3c: A revised low-cost variant of the B97-D density functional method
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Metadata
- Authors
- Klimeš, J., & Michaelides, A.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2012-09-24
- Volume
- 137
- Issue
- 12
- Pages
- 120901-120901
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1982595063
- Cited by
- 1,125
- References
- 6
- FWCI
- 60.15
- Type
- journal article
- Language
- en
- Open access
- green
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