Regensburg 2013 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 3: Computational Materials Modelling - Fundamentals

MM 3.4: Talk

Monday, March 11, 2013, 11:00–11:15, H24

The importance of many-body dispersion interactions for molecular materials — •Anthony Reilly and Alexandre Tkatchenko — Fritz-Haber-Institut der MPG, Berlin, Germany

It is now well established that dispersion interactions are essential to the stability and properties of soft-matter and molecular materials. However, many computational approaches use simple pairwise approximations to include these interactions, ignoring their origin in collective many-body plasmonic excitations. Using the recently developed many-body dispersion (MBD) method (PRL 108, 236402; PNAS 109, 14791) and a database of molecular-crystal structures, we show that a realistic many-body treatment of dispersion interactions has a significant impact on molecular-crystal stability. Crucially, coupling the MBD method with DFT calculations allows ab initio modelling to reach within the highly coveted “chemical accuracy” with respect to experimental enthalpies of sublimation. The results show that the accurate modelling and prediction of molecular materials necessitates an accurate and “beyond pairwise” treatment for dispersion interactions.