Berlin 2012 – wissenschaftliches Programm

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PV: Plenarvorträge

PV 24: PC XXIV

PV 24.1: Plenarvortrag

Freitag, 30. März 2012, 08:30–09:15, H 0105

Role of van der Waals Interactions in Physics, Chemistry, and Biology — •Matthias Scheffler — Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany

Van der Waals (vdW) interactions are crucial for the formation, stability, and function of many molecules and materials. They typically dominate in regions where the overlap of electron densities is small. Interestingly, the commonly applied implementations of density-functional theory (LDA, GGAs, hybrids) are completely lacking the vdW tail.

In this talk, I will review recent advances in electronic-structure theory; in particular, I will highlight the “exact exchange (EX) plus random-phase approximation to correlation (cRPA)” approach and recent corrections to cRPA. Furthermore, I will discuss approximations that are computationally more efficient and enable the treatment of large systems or long time-scale molecular dynamics. The main part of the talk will deal with representative applications, e.g.,

* The noticeable role of vdW interactions in the cohesion of noble metals and semiconductors and in the intermolecular interactions in water and ice.

* Particular focus will be put on the adsorption of organic molecules at metals and semiconductors, and on tuning the workfunction of the inorganic substrate by molecular acceptors.

* Regarding biophysics, I will show how vdW interactions change the conformational landscape, stabilize the helical hydrogen bond network compared to plain DFT-GGA calculations, and thus enhance the thermal stability of helical structures by several hundred K.