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

2011/11/29 by A. Ambrosetti, P. L. Silvestrelli · 1 citation
Physics and Astronomy · #cond-mat.mtrl-sci #cond-mat.other #cond-mat.str-el #quant-ph

paper · pdf · doi:10.1103/physrevb.85.073101

5 pages, 2 tables

arxiv created 2011/11/29 · arxiv updated 2015/06/03

Abstract

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.

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