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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 22: Poster Session III - Charged Soft Matter and Theory and Simulation

CPP 22.42: Poster

Wednesday, March 24, 2021, 16:30–18:30, CPPp

Separable intermolecular force fields from first principles — •Manuel Konrad and Wolfgang Wenzel — Institute of Nanotechnology, Karlsruhe Institute of Technology, Hermann-von-Helmholtz-Platz 1, 76344 Eggenstein-Leopoldshafen, Germany

The decomposition of intermolecular interactions into physically meaningful components can be a useful tool to gain a deeper understanding about non-covalently bonded complexes. However, separable ab initio methods, such as symmetry adapted perturbation theory (SAPT), are limited to small systems. Here we present a systematic approach to derive an analytical force field from a finite number of SAPT calculations while preserving the energy decomposition of the reference method. For several small organic molecules, we apply this model in molecular dynamics simulations to compute thermodynamic properties. The comparison against experimental values shows promising prediction capabilities. Together with the additional insight from the energy decomposition, this makes our method a potentially versatile tool for the in silico discovery of new molecular materials, where force field parametrizations can't rely on experimental target data.