SKM 2023 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 45: Emerging Topics in Chemical and Polymer Physics, New Instruments and Methods

CPP 45.1: Talk

Thursday, March 30, 2023, 09:30–09:45, ZEU 255

Structural effects of many-body van der Waals interactions: from small molecules to polymers — •Raul Ian Sosa, Mario Galante, and Alexandre Tkatchenko — Department of Physics and Materials Science, University of Luxembourg, L-1511 Luxembourg City, Luxembourg.

Van der Waals (vdW) dispersion interactions are among the key determinants of structure, stability, and dynamics in a wide range of systems such as supramolecules, complex interfaces and low-dimensional nanostructures. Most commonly used approaches for incorporating vdW interactions in extended systems rely on pairwise approximations, neglecting the quantum many-body nature of molecular interactions [Quantum Chem. 114, 1157 (2014), Science. 350, 6257 (2015)]. Recent simulations which incorporate Many-Body Dispersion (MBD) show that a many-body description of van der Waals can be essential for properly describing extended molecules and molecular solids [Physical Review Letters. 108, 23 (2012)]. These effects often manifest themselves as increased ranges of interaction and collective dynamics in a way that is highly dependent on the molecular structure [Nat Comm. 11, 1651 (2020)]. Here we will present a systematic analysis on the impact that many-body interactions have on the range of van der Waals forces in polymers, one dimensional nanostructures and small molecules, making a particular emphasis on the structural dependence of such interactions.