Van der Waals interactions at surfaces by DFT using Wannier functions

TL;DR

This paper enhances a DFT method that incorporates Van der Waals interactions using Wannier functions, enabling realistic simulations of weakly bonded surface systems like physisorption on metals.

Contribution

It extends the Wannier-function-based DFT approach to better model physisorbed atoms and molecules on metal and semimetal surfaces.

Findings

Accurate modeling of Ar on graphite and Al(100) surfaces.

Successful simulation of H2 molecule physisorption on Al(100).

Demonstrated applicability to surface physics processes.

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.