Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2011-11-29
Physics
Condensed Matter
Strongly Correlated Electrons
5 pages, 2 tables
Scientific paper
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 $C_6$ 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 $C_3$ coefficients, characterizing molecule-surfaces van der Waals interactions are better estimated with the new scheme.
Ambrosetti Alberto
Silvestrelli Pier Luigi
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