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 - 12:00 CET

Hands-on tutorials I

3:00 pm CET

Welcome

3:10 pm CET

Danny Perez (Los Alamos National Laboratory)

EXAALT: An integrated task-management infrastructure for the exascale era

3:45 pm CET

James Kermode (University of Warwick)

Frameworks for testing the accuracy and transferability of complex interatomic potentials

4:20 pm CET

Jörg Neugebauer (Max-Planck-Institut für Eisenforschung)

Materials design based on efficient sampling of high dimensional chemical and thermodynamic configuration spaces

4:55 pm - 5:10 pm CET

Break

5:10 pm CET

Karsten Albe (Technische Universität Darmstadt)

Towards thermodynamically consistent potentials for structurally complex multicomponent systems

5:45 pm CET

Stefan Goedecker (Universität Basel)

A comparison of the structural resolution of common fingerprints

6:20 pm CET

Discussion

6:50 pm CET

End of the day 1

9:00 am - 12:00 CET

Hands-on tutorials II

3:00 pm CET

Gábor Csányi (University of Cambridge)

Force fields from first principles

3:35 pm CET

Jörg Behler (Georg-August-Universität Göttingen)

A fourth-generation high-dimensional neural network potential including non-local charge transfer

4:10 pm CET

Ralf Drautz (Ruhr-Universität Bochum)

Atomic cluster expansion for accurate and transferable interatomic potentials

4:45 pm - 5:00 pm CET

Break

5:00 pm CET

Volker Deringer (University of Oxford)

Machine learning interatomic potentials for inorganic materials chemistry

5:35 pm CET

Alexander Shapeev (Skoltech)

Making machine-learning potentials compatible with workflows for atomistic simulations

6:10 pm CET

Christoph Ortner (University of British Columbia)

Representation of atomic properties: mathematical aspects

6:45 pm CET

Discussion

7:15 pm CET

End of the day 2

9:00 am - 12:00 CET

Hands-on tutorials III

3:00 pm CET

Chandler Becker (National Institute of Standards and Technology)

Finding and sharing atomistic materials data and software with the NIST Materials Resource Registry

3:35 pm CET

Ellad Tadmor (University of Minnesota)

OpenKIM as an enabling infrastructure for atomistic workflows

4:10 pm CET

Jan Janßen (Max-Planck-Institut für Eisenforschung)

pyiron – an integrated development environment for ab initio thermodynamics

4:45 pm - 5:00 pm CET

Break

5:00 pm CET

Yury Lysogorskiy (Ruhr-Universität Bochum)

Data-driven platform for interatomic potentials development and validation

5:35 pm CET

Stefaan Cottenier (Ghent University)

Virtual oxides as a test bed for DFT methods and codes

6:10 pm CET

Discussion

6:40 pm CET

Closing remarks

6:50 pm CET

End of wotkshop

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

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