M. Vanin1, A. Kelkkanen1, K. S. Thygesen1 B. I. Lundqvist1,2 K. W. Jacobsen1
The van der Waals Density Functional (vdW-DF)1 has recently been implemented in the GPAW2 software, as recently proposed by Perez and Soler3 . This has made Self-Consistent vdW-DF calculations possible for systems such as benzene and graphene adsorption on various metal surfaces. A self-consistent vdW-DF calculation turns out to take around 80 percent more time than a self-consistent GGA calculation with roughly the same amount of density iterations. We have applied the vdW-DF functional to bulk metals and we have found that it signi?cantly overestimates lattice parameters, in particular for transition and noble metals, compared to the revPBE results. This turns out not to be a problem related to self-consistency but is believed to be due to the mix of LDA correlation and revPBE exchange in the vdW-DF. We have also analyzed the adsorption on graphene and benzene on di?erent (111) metal surfaces and we discuss the results in comparison with traditional LDA and GGA calculations.
1M Dion, H. Rydberg, E. Schröder, D.C Langreth and B.I Lundqvist, Phys. Rev. Lett. 92 246401 (2004)
2J. J. Mortensen, L. B Hansen, and K. W. Jacobsen, Phys. Rev. B 71, 035109 (2005)
3G.R. Perez, J.M Soler, Phys. Rev. Lett. 103 096102 (2009)
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