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2 months ago
yury.lysogorskiy 2 months ago




It is increasingly common that atomistic simulations such as molecular dynamics or structural relaxation are used as engines that drive more complex simulation tasks, for example, the computation of phase diagrams or the search for novel materials with specific properties, etc.

The workflow along the simulation chain then becomes an integral part of research and for transparent and reproducible results or for transferring to other materials systems it is essential that the workflow along the simulation chain is well documented.

At this workshop leading international researchers will give an introduction to simulations and workflows that they use in their research. In the afternoons hands-on tutorials using pyiron will enable the participants to set up their own simulation tasks and workflows.


Participation is free of charge, limited to a maximum of 50 participants. We ask you to provide us with some information on your background and your motivation for taking part in the workshop, which we will use as the basis to select participants. For a binding registration please send an email with your name, contact details and a few lines on your background and motivation for attending the workshop to: [email protected] We will then inform you regarding acceptance at the workshop as soon as possible.

Dates and place

31 March-2 April 2020, Bochum, Germany


Please visit potentials.rub.de for more details

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Ab initio (from electronic structure) calculation of complex processes in materials