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Modeling van der Waals interactions in molecules and materials

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If you have a question about this talk, please contact Dr Christoph Schran.

Zoom details: https://zoom.us/j/92447982065?pwd=RkhaYkM5VTZPZ3pYSHptUXlRSkppQT09

Van der Waals interactions originate from long-range correlations in electronic motion, dictate thermodynamic properties of many molecular solids, layered and nanostructured materials, and biological compounds, and govern processes ranging from molecular adsorption to biological self-assembly. Density functional theory (DFT) is the workhorse of computational chemistry and materials modeling, but famously neglects long-range van der Waals interactions in its most popular approximations, which has led to a plethora of approaches that recover this missing part. In this talk, I will review the current state of the art in modelling van der Waals interactions in the context of DFT , and present a model that combines ingredients from two previously disjoint classes of models to offer for the first time a treatment of vdW interactions that is simultaneously sufficiently general, accurate, and efficient.

This talk is part of the Lennard-Jones Centre series.

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