Regensburg 2013 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 40: Focus: Van der Waals at soft matter interfaces: structure and dynamics

CPP 40.1: Invited Talk

Thursday, March 14, 2013, 09:30–10:00, H39

Collective van der Waals Interactions in Molecules, Solids, and Interfaces — •Alexandre Tkatchenko — Fritz-Haber-Institut der MPG, Berlin, Germany

Van der Waals (vdW) interactions are ubiquitous in molecules, condensed matter, and hybrid organic/inorganic interfaces. These interactions are inherently quantum mechanical phenomena that arise from concerted fluctuations between many electrons within a given molecular system. Despite this fact, the vast majority of theoretical calculations determine long-range vdW interactions based on a simple effective interatomic pairwise model. We have recently introduced efficient methods that accurately describe the long-range many-body vdW energy for molecules and materials [PRL 108, 236402 (2012); PNAS 109, 14791 (2012); PRL 108, 146103 (2012)]. In this talk, we demonstrate that many-body vdW interactions can successfully explain the recent experimental observations that vdW interactions act at much longer distances than conventionally assumed, and their contribution can significantly exceed the highly coveted “chemical accuracy” for molecules and materials. Our findings suggest that inclusion of the many-body vdW energy is essential for obtaining quantitative and sometimes even qualitatively correct results in materials modeling.