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Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory

2012; American Institute of Physics; Volume: 137; Issue: 12 Linguagem: Inglês

10.1063/1.4754130

1520-9032

Jiří Klimeš, Angelos Michaelides,

Molecular Junctions and Nanostructures

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.