Van der Waals Interactions in DFT using Wannier Functions: improved C₆ and C₃ coefficients by a new approach

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A new implementation is proposed for including van der Waals interactions in Density Functional Theory using the Maximally-Localized Wannier functions. With respect to the previous DFT/vdW-WF method, the present DFT/vdW-WF2 approach, which is based on the simpler London expression and takes into account the intrafragment overlap of the localized Wannier functions, leads to a considerable improvement in the evaluation of the C₆ van der Waals coefficients, as shown by the application to a set of selected dimers. Preliminary results on Ar on graphite and Ne on the Cu(111) metal surface suggest that also the C₃ coefficients, characterizing molecule-surfaces van der Waals interactions are better estimated with the new scheme.