Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory.
By J. Klimeš, A. Michaelides. Journal of Chemical Physics, 2012
1,012 citations recorded by the source corpus.
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.
Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering
View Paper: https://www.semanticscholar.org/paper/416e80afd0290b7f695dfe1dbb3910c5fa523171
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In Atomic and Molecular Physics, and Optics
- Alexandre Tkatchenko
- T. Thonhauser
- Kyuho Lee
- Elsebeth Schröder
- B. Lundqvist
- Kristian Berland
- Rudolf Podgornik
- Per Hyldgaard
In Electrical and Electronic Engineering
- Alexandre Tkatchenko
- Robert O. Jones
- C. Gattinoni
- Pablo Rodriguez-Lopez
- A. Michaelides
- Alejandro W. Rodriguez
- L. M. Woods
- Rudolf Podgornik
Citations in the corpus
- Atomistic details of oxide surfaces and surface oxidation: the example of copper and its oxides (2015, background): “Computational techniques also present challenges from the point of view of accuracy of calculated structures and physical properties [31, 205], as well as simulation length when considering molecular dynamics.”
- Density functional theory: Its origins, rise to prominence, and future (2015, background): “The progress that has resulted (Dobson and Gould, 2012; Klimeš and Michaelides, 2012; DiStasio, Gobre, and Tkatchenko, 2014) is seen by many as one of the success stories in recent DF research.”