Materials Design

User Group Meeting

SEPT. 18 - 20, 2018
Thank you to all participants for a successful meeting. We look forward to seeing you in Vienna in 2019! 
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Materials Design Annual User Group Meeting

This year the annual Materials Design User Group Meeting was held on September 18-20 in Pittsburgh, PA, providing a dynamic schedule, with interactive training sessions, an intensive symposium dedicated to scientific developments and applications, and venues designed to encourage debate and discussion of technical priorities.

Day one kicked off with an informative and educational training workshop, including many technical discussions relating to specific modeling applications. The workshop was led by the Materials Design support team of Travis Kemper, David Reith, Ray Shan, Rene Windiks, Walter Wolf, Volker Eyert, Mikael Christensen, Xavier Rosanska, David Reith, Dave Rigby, Jonathan Bell, Martijn Marsman, Bruce Eichinger, and Marianna Yiannourakou.

Training was followed with our two-day technical program highlighting the role of contemporary atomistic simulation in research and development. The technical program was introduced by Erich Wimmer, the Chief Scientific Officer of Materials Design. Erich noted the twin critical needs for scientific accuracy and system fidelity in achieving industrial value, pointing out that we are entering a golden age of materials simulations. Joachim Sauer focused on the reliable atomistic and electronic structure theory based simulation of catalytic processes. Catalysis is an area where density functional theory, and quantum chemical methods have had a profound impact, and yet there is tremendous complexity in practical catalyst system, and issues such as support effects have yet to be adequately treated by atomistic simulation methods.

Martijn Marsman, of the VASP group at the University of Vienna, provided a technical update on the latest developments in VASP, focusing on topics such as GPU support and the incorporation of electron-phonon coupling effects. Kenneth Jordan, of the University of Pittsburgh, discussed the highly accurate simulation of interaction energies using Quantum Monte Carlo methods.

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Jim Kaduk, of Poly Crystallography and Gregor Vonbun-Feldbauer discussed the application of simulation in support and analysis of molecular crystals and inorganic materials respectively. The role of density functional theory in extending and supporting powder diffraction data was emphasized by Jim and Gregor illustrated cluster expansion methods to examine the agglomeration of defects in materials such as TiO2-n and metal hydrides.

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Gus Hart of Brigham-Young University discussed machine learning methods and their applications in materials science, contrasting the challenges of facial recognition with the issues of pattern recognition in computational materials science.

This was followed by an update on the multi-scale, multi-physics based analysis of materials modeling in nuclear engineering from Clint Geller, of Bettis Atomic Power Laboratory. Erik Mader, of the Electric Power Research Institute (EPRI), overviewed the challenge of accelerated development for advanced reactor materials using modeling and simulation. Leonardo Spanu, of Shell returned to the theme of realistic catalyst simulations that began the day, focusing on the complexity gap, and the changes that occur in cobalt nanoparticles impacting the distribution of surfaces sites in Fischer-Tropsch catalysis. 

Marianna Yiannourakou, of Materials Design discussed simulations of molecular systems from gases to glasses demonstrating the accuracy that can be achieved using modern Molecular Dynamics and Monte Carlo methods. Adri van Duin from Pennsylvania State University overviewed the ReaxFF reactive forcefield, its derivation and parameterization, its applications, and opportunities for future development. Berend Smit, of EPFL in Switzerland closed the technical proceedings with a sweeping overview of the role of simulation and screening in exploring the properties of materials including the analysis of synthetic successes and failure in the development of nano-porous materials.

Customers can find available presentation slides by logging in to their account. UGM attendees can receive presentation slides by contacting

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The meeting dinner was held at the Monterey Bay Fish Grotto, Pittsburgh’s premier seafood restaurant with 360 degree views of Pittsburgh’s legendary skyline, at the summit of Mt. Washington. Further technical discussion, planning for future collaboration, and sightseeing across Pittsburgh then ensued.

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We would like to thank all those who attended this year's meeting in Pittsburgh. To all the customers who attended and made the meeting successful-- thank you; to the speakers for the exceptional presentations-- thank you; and to Jessica Coll, who managed all the logistics of the meeting, with capable assistance from Laetitia Cheguillaume, Katherine Hollingsworth, and Anna McNair-- thank you!

Materials Design very much enjoys the privilege of working in this community, and very much looks forward to future work with colleagues in the atomistic simulation community and to future Materials Design annual UGM meetings.

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We look forward to welcoming you to the 2019 meeting, in Vienna, Austria, October 15-17, 2019 (please take a moment to update your calendars(!)). We are planning a special and unique meeting in Vienna that you will not want to miss!