Authors
Alberto Ambrosetti, PL Silvestrelli
Publication date
2012/2/15
Journal
Physical Review B—Condensed Matter and Materials Physics
Volume
85
Issue
7
Pages
073101
Publisher
American Physical Society
Description
A different 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 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 also suggest that the coefficients characterizing molecule-surfaces van der Waals interactions are better estimated with this scheme.
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