Regensburg 2013 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 64: Focus Session: Frontiers of electronic structure theory V (O, joinly with HL, TT)

HL 64.9: Vortrag

Mittwoch, 13. März 2013, 18:15–18:30, H36

Microscopic van der Waals Interactions with Localized and Metallic States — •Victor Gonzalo Ruiz, Matthias Scheffler, and Alexandre Tkatchenko — Fritz-Haber-Institut der MPG

Several promising methods have been developed in recent years for an efficient modeling of van der Waals (vdW) interactions in molecules and solids. However, essentially all of these methods rely on an localized model for the polarizability, ignoring the rather strong interplay between localized and metallic electronic states. Such states are present in many relevant materials, including transition metals, hybrid organic/metal interfaces, and topological insulators. Here we show how to extend the Tkatchenko-Scheffler method [1] for vdW interactions to treat localized and itinerant electronic states on equal footing by using the gradient of the electron density. In our model, the vdW correction vanishes for the homogeneous electron gas as it should in density-functional theory built upon the local-density approximation. To illustrate the performance of the newly developed microscopic model, we study the cohesive properties of coinage metals and the binding of organic molecules on metals. [1] A. Tkatchenko and M. Scheffler, PRL 102, 073005 (2009).