Versatile van der Waals Density Functional Based on a Meta-Generalized Gradient Approximation
By Haowei Peng, Zeng-Hui Yang, J. Perdew, Jianwei Sun. 2016
408 citations recorded by the source corpus.
Van der Waals interactions are ubiquitous in different materials yet not always described properly by current theories. Now, researchers have determined how to accurately and efficiently treat long-range Van der Waals interactions together with other chemical bonds, new findings that are important for studies of layered materials.
Subfields: Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/903eee7d4e4268b84cd349c9433dd31cf9e809e0
How researchers see this paper
The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.
In Materials Chemistry
- S. Dacek
- D. Kitchaev
- Miguel A. L. Marques
- Micael J. T. Oliveira
- Gerbrand Ceder
- Jianwei Sun
- J. Perdew
- Axel van de Walle
Citations in the corpus
- Recent developments in libxc - A comprehensive library of functionals for density functional theory (2018, background): “Functionals can also be accessed through human-readable string identifiers, such as gga_x_pbe for the Perdew, Burke, and Ernzerhof GGA exchange functional [30].”
- Efficient first-principles prediction of solid stability: Towards chemical accuracy (2018, background): “The vdW-corrected PBE is useful for systems where vdW interactions are important, which however faces the problem of double counting of the vdW interaction from both PBE (and in general the underlying density functional) and the vdW correction.(25) Furthermore, the vdW corrections are usually not he”