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Users Group Meeting 2013

Sept 17-19, Vienna, Austria

The MedeA® Users Group Meeting was held at the Park Hotel Schönbrunn in Vienna this year. The meeting was well attended and was a great scientific and technical success.

The meeting began with a workshop providing introductory and immersion level hands-on training in the MedeA® simulation environment. In addition to the established and unique array of MedeA®capabilities: databases, VASP, LAMMPS, MOPAC, and simulation management; new functionalities for polymer property estimation (P3C: Polymer Property Prediction using Correlations), spectroscopic simulation, and thermoset building were available and in action for the first time. As in previous years, to provide flexibility and to accommodate all attendees, parallel training sessions were held, with both tuition and interactive hands-on sessions.

The technical meeting featured contributions from technology leaders and Materials Design® staff scientists. Keynotes included Georg Kresse providing a perspective on 20 years of first-principles excellence in the development of VASP and Seok-Hee Lee, Senior Vice President of SK Hynix, discussing the issues and challenges associated with the development of state-of-the-art memory devices. The meeting possessed many highlights. Céline Chizallet of IFP Energies Nouvelles updated attendees on the understanding of amorphous silica-alumina surfaces based on ab initio calculations, Martijn Marsman overviewed NMR simulation using VASP, and Ryoji Asahi of Toyota Central R&D Labs described directed Materials Design®. Stefan Müller provided an update on the cluster expansion code UNCLE, Brooke Hatfield, of Raytheon, provided an overview of simulation applications in the study of ceramic materials, and Jimmy Stewart illustrated the precise insights into chemical reactivity that can be obtained using MOPAC.

The meeting reception and banquet were held at the Vestibül restaurant, in the center of Vienna. Here an after-dinner talk by Professor Jürgen Hafner of the University of Vienna, amid the museums and palaces of Vienna, was a fitting coda to the scientific and technical sessions of the meeting. Professor Hafner took the meeting attendees on a fascinatingly detailed oratorical tour of the history of the development of density functional theory, the philosophy and care which form the foundation of VASP, and the practicalities which have led to VASP's success.

Scientifically, logistically, and aesthetically this was a delightful meeting, a chance to develop scientific and technical relationships and an opportunity to establish new development priorities for the future. The Materials Design team would like to thank everyone who attended this year's meeting and contributed to its success, and we look forward to 2014's meeting in Philadelphia.


We have summarized here the meeting agenda. Please log on to see links to selected presentations. If you have questions or are interested in a presentation, but you are not a customer yet, please contact us at


MedeA Training Workshop Handouts

Maria Entrialgo-Castaño Hannes Schweiger, René Windiks, Marianna Yiannourakou -

Materials Design


Opening remarks

Erich Wimmer - Materials Design


20 Years of VASP - a Perspective

Prof Georg Kresse - Universität Wien


Materials issues and challenges in the memory industry

Dr. Seok-Hee Lee - SK Hynix


Amorphous silica-alumina surface models : from structure resolution to reactivity understanding by ab initio.

Céline Chizallet - IFP Energies Nouvelles



Dr. Martijn Marsman - Universität Wien


Direct Materials Design® with MedeA

Ryoji Asahi - Toyota Central R&D


Solving multi-scale problems in atomistic modeling: The UNCLE code

Prof. Stefan Müller - TU Hamburg-Harburg


The Case of the Rebellious Ceramic: Chemical Intuition vs. Modeling

Brooke Hatfield - Raytheon


Use of Monte Carlo Simulations for Oil and Gas Applications

Veronique Lachet - IFP Energies Nouvelles


Dimensional Changes in Zirconium in the Presence of Alloying Elements and Hydrogen

Clive Freeman - Materials Design


Use of molecular simulation to investigate shale gas properties

Julien Collell - Université de Pau et des Pays de l'Adour


Band gaps in titanium-base framework structures

Caroline Mellot-Draznieks - College de France


An Update on VASP-Based Functionality

Walter Wolf - Materials Design


Chemical reactions

James Stewart - Stewart Computational Chemistry



Hervé Toulhoat - IFP Energies Nouvelles


IR and Raman with Phonon

Prof. Krzysztof Parlinski - University of Cracow


Molecular modelling of adsorption on real component surfaces

Prof. Martin Horsch - TU Kaiserslautern


On Thermoset Formation and Property Prediction

David Rigby - Materials Design


Case Studies in the Simulation of Electronic Materials

Volker Eyert - Materials Design



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