A Higher-Accuracy van der Waals Density Functional

Details A Higher-Accuracy van der Waals Density Functional A Higher-Accuracy van der Waals Density Functional

2010-03-27

arxiv.org/abs/1003.5255v2

Phys. Rev. B 82, 081101(R) (2010)

Physics

Condensed Matter

Materials Science

14 pages, 10 figures

Scientific paper

10.1103/PhysRevB.82.081101

We propose a second version of the van der Waals density functional (vdW-DF2) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient correction in determining the vdW kernel. The predicted binding energy, equilibrium separation, and potential-energy curve shape are close to those of accurate quantum chemical calculations on 22 duplexes. We anticipate the enabling of chemically accurate calculations in sparse materials of importance for condensed-matter, surface, chemical, and biological physics.

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