Van der Waals interactions in DFT made easy by Wannier functions

Details Van der Waals interactions in DFT made easy by Wannier functions Van der Waals interactions in DFT made easy by Wannier functions

2007-08-31

arxiv.org/abs/0708.4269v1

Physics

Condensed Matter

Materials Science

submitted to Phys. Rev. Lett

Scientific paper

10.1103/PhysRevLett.100.053002

Ubiquitous Van der Waals interactions between atoms and molecules are important for many molecular and solid structures. These systems are often studied from first principles using the Density Functional Theory (DFT). However, the commonly used DFT functionals fail to capture the essence of Van der Waals effects. Many attempts to correct for this problem have been proposed, which are not completely satisfactory because they are either very complex and computationally expensive or have a basic semiempirical character. We here describe a novel approach, based on the use of the Maximally-Localized Wannier functions, that appears to be promising, being simple, efficient, accurate, and transferable (charge polarization effects are naturally included). The results of test applications are presented.

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