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arXiv · 1003.5255

A Higher-Accuracy van der Waals Density Functional

Kyuho Lee·Éamonn D. Murray·Lingzhu Kong·Bengt I. Lundqvist·David C. Langreth
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Abstract

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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Kyuho Lee, Éamonn D. Murray, Lingzhu Kong, Bengt I. Lundqvist, David C. Langreth. 2010-08-16. A Higher-Accuracy van der Waals Density Functional. https://doi.org/10.1103/physrevb.82.081101

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