Workshop
Workflows for atomistic simulation (10-12 March 2021)

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

9:00 am - 1:00 pm CET

Hands-on tutorials

3:00 pm - 6:00 pm CET

Invited talks

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

Gábor Csányi

Mechanics, Materials and Design

University of Cambridge

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

Christoph Ortner

Department of Mathematics

University of British Columbia, Canada

Danny Perez

Theoretical Division

LOS ALAMOS NATIONAL LABORATORY, Los Alamos, USA

Alexander Shapeev

Center for Energy Science and Technology

Skoltech, Russian Federation

Ellad B. Tadmor

Aerospace Engineering and Mechanics

University of Minnesota, Minneapolis, USA

Organizers

Registration

Registration is closed!