Van der Waals interactions at surfaces by DFT using Wannier functions

Pier Luigi Silvestrelli; Karima Benyahia; Sonja Grubisic Francesco Ancilotto; Flavio Toigo

doi:10.1063/1.3077288

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arXiv · 0809.1491

Van der Waals interactions at surfaces by DFT using Wannier functions

Pier Luigi Silvestrelli·Karima Benyahia·Sonja Grubisic Francesco Ancilotto·Flavio Toigo

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Abstract

The method recently developed to include Van der Waals interactions in the Density Functional Theory by using the Maximally-Localized Wannier functions, is improved and extended to the case of atoms and fragments weakly bonded (physisorbed) to metal and semimetal surfaces, thus opening the way to realistic simulations of surface-physics processes, where Van der Waals interactions play a key role. Successful applications to the case of Ar on graphite and on the Al(100) surface, and of the H2 molecule on Al(100) are presented.

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Pier Luigi Silvestrelli, Karima Benyahia, Sonja Grubisic Francesco Ancilotto, Flavio Toigo. 2008-09-09. Van der Waals interactions at surfaces by DFT using Wannier functions. https://doi.org/10.1063/1.3077288

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