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MM: Fachverband Metall- und Materialphysik

MM 17: Focussed Session: Frontiers of Electronic Structure Theory - Non-equilibrium Phenomena at the Nano-scale II (O with HL/TT/MM)

MM 17.10: Vortrag

Montag, 31. März 2014, 18:30–18:45, TRE Ma

Non-local density functionals meet many-body dispersion: A hybrid approach for van der Waals interactions — •Jan Hermann, Matthias Scheffler, and Alexandre Tkatchenko — Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany

Different approaches to treating van der Waals (vdW) interactions in density-functional theory can be loosely divided into the atom-based and the ones based on non-local functionals. The first type comprises a range of methods from atom-pairwise additive schemes by Grimme to many-body dispersion (MBD) approach of Tkatchenko et al. Usually, these methods require precalculated atomic parameters and thus rely on information not explicitly contained in the electron density. The other category consists of nonlocal functionals either of the Langreth and Lundquist or the Vydrov and van Voorhis (VV) type. In these approaches, the vdW interaction is obtained as a functional of the electron density and at most a few tuning parameters are needed.

Here, we show that these two contrasting approaches can be synergistically combined. We use the polarizability from the nonlocal functional of VV within the MBD method of Tkatchenko et al. Such a combination is worthy for several reasons. First, it is an atom-centered approach with no atomic parameters. Second, it puts aside the problem of partitioning electron density between atoms, which can be problematic in some cases. Third, it enables more direct comparison of so far unrelated methods. Fourth, it highlights the idea of combining working elements from different approaches.