Regensburg 2016 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 35: Activated and Glassy Dynamics of Soft Matter (joint session CPP/DY, organized by CPP)

CPP 35.12: Talk

Wednesday, March 9, 2016, 12:45–13:00, H51

ReaxFF+ II - highly efficient parametrization methods for the ReaxFF+ at the example of the hydrolysation of aluminosilicates — Oliver Böhm¹, Stephan Pfadenhauer¹, •Roman Leitsmann¹, Philipp Plänitz¹, and Michael Schreiber² — ¹AQcomputare GmbH, Annabergerstr. 240, 09125 Chemnitz — ²Institut für Physik, Technische Universität Chemnitz, 09107 Chemnitz

One of the biggest challenges for using force fields is to find a suitable parametrization according to the chemical or physical problem. Especially in the ReaxFF+ method several hundred parameters have to be fitted. Therefore, the development of efficient optimization methods is the key for a successful application of reactive force fields in general and of the ReaxFF+ method in particular. We present a fast multidimensional optimization method which is parallelized using OpenMP. Moreover, we introduce an automatic training scheme which allows a continuous improvement of the training set as well as the identification of critical properties and non fittable properties. The method will be demonstrated by the example of the hydrolisation of aluminosilicates.