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.
@article{arxiv.1003.5255,
title = {A Higher-Accuracy van der Waals Density Functional},
author = {Kyuho Lee and Éamonn D. Murray and Lingzhu Kong and Bengt I. Lundqvist and David C. Langreth},
journal= {arXiv preprint arXiv:1003.5255},
year = {2010}
}