Workshop
Workflows for atomistic simulation

31 March - 2 April 2020. Ruhr Universität Bochum, Germany

Scope

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.

Conference Schedule

08:50 am

Welcome

9:00 am - 1:00 pm

Invited presentations

2:00 pm - 6:00 pm

Hands-on tutorials

9:00 am - 1:00 pm

Invited presentations

2:00 pm - 6:00 pm

Hands-on tutorials

9:00 am - 1:00 pm

Invited presentations

2:00 pm - 5:00 pm

Hands-on tutorials

6:00 pm

Conference dinner

Invited speakers (confirmed)

Karsten Albe

FG Materialmodellierung

Technische Universität Darmstadt, Darmstadt, Germany

Chandler Becker

Office of Data and Informatics, Material Measurement Laboratory

National Institute of Standards and Technology, Gaithersburg, MD, USA

Jörg Behler

Theoretical Chemistry

Georg-August-University Göttingen, Göttingen, Germany

Stefaan Cottenier

The Center for Molecular Modeling

Ghent University, Zwijnaarde, Belgium

Volker Deringer

Department of Chemistry

University of Oxford, Oxford, UK

Ralf Drautz

Department of Atomistic Modelling and Simulation

ICAMS, Ruhr-Universität Bochum, Bochum, Germany

Stefan Goedecker

Computational Physics

Universität Basel, Basel, Switzerland

Jan Janßen

Department of Computational Materials Design

Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany

James Kermode

School of Engineering

University of Warwick, Coventry, UK

Yury Lysogorskiy

Department of Atomistic Modelling and Simulation

ICAMS, Ruhr-Universität Bochum, Bochum, Germany

Jörg Neugebauer

Department of Computational Materials Design

Max-Planck-Institut für Eisenforschung GmbH, Düsseldorf, Germany

Danny Perez

Theoretical Division

LOS ALAMOS NATIONAL LABORATORY, Los Alamos, USA

Ellad B. Tadmor

Aerospace Engineering and Mechanics

University of Minnesota, Minneapolis, USA

Organizers

Registration

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: potentials@icams.rub.de
We will then inform you regarding acceptance at the workshop as soon as possible.