Users Group Meeting 2012
Oct 23-25, 2012 San Francisco, CA
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Each year Materials Design® invites customers to 3 days of training, scientific, and technical exchange in the form of a user group meeting (UGM). This year we met in San Francisco, close to Silicon Valley.
Customers, Materials Design®, and MedeA® users alike benefit greatly from the UGM. These interactions help us focus on science and the technical details needed to obtain high quality properties with VASP, LAMMPS, MOPAC, and Gibbs.
MedeA Training
The training workshop started with an introduction to MedeA® for beginners and highlighted property prediction with MedeA®.
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Tools of the trade for creating models: solids, alloys, surfaces, molecules, nano particles, polymers, amorphous systems
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Water adsorption in nanotubes and amorphous glass
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Diffusion in in Batteries and amorphous polymers
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Elastic properties of polymers and alloys
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Strength of grain boundaries
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Calculation of effective Masses in semiconductors
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Optical properties of phosphors and OLED materials
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Solubility in biofuels
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Physical properties of single phases and phase equilibria
Presentations
The scientific presentations focused on topical issues including:
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Recent developments in VASP, Gibbs, LAMMPS and MOPAC
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Cluster Expansion
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Understanding diffusion in battery materials
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Insights into the physics of solar cells
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Biosensors
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Adsoprtion behavior of zeolites
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 info@materialsdesign.com
MedeA Training Workshop Handouts
Maria Entrialgo-Castaño , Hannes Schweiger, René Windiks, Marianna Yiannourakou - Materials Design
Collected Presentations
Materials properties from MedeA®: Recent Developments, New Capabilities and Perspectives
- Materials Design
From Electronics Structure to Real Materials Properties via the Cluster Expansion Method: Concept and Realization
Stefan Müller - TU Hamburg-Harburg
Computational hardware - An Introduction to the Local Setup
Greg Scantlen - Creative Consultants
The lazy man's way to characterize the extent of transformation from Cordierite to Indialite
D Brooke Hatfield - Raytheon
New Developments and Applications of MOPAC
James Stewart - MoPAC
LAMMPS: Overview and Advanced Interatomic Potentials
Aidan Thompson - Sandia National Laboratories
Trends in the Electronics Industry and the Combination of TCAD with Atomistic Simulation
Robert Dutton - Stanford University
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Dynamics of Charge Transfer at semiconductor surface/interfaces
Dmitri Kilin - University of South Dakota
Band Structure Engineering, Effective Masses and Electron Transport
Volker Eyert - Materials Design
A Reassessment of the Precision and Accuracy of Atomistic Calculations of the Elastic Constants of Amorphous Engineering-Polymer Glasses
David Rigby - Materials Design
Li Diffusion in Battery Materials: Combining ab initio and Forcefield Methods
Clive Freeman Ryoji Asahi - Toyota
Amorphous a-Si₃N₄₋ₓHy and crystalline Si/a-Si₃N₄₋ₓHy interfaces
Georg Kresse - University of Vienna
Medea 2.12 and VASP with new potentials
Walter Wolf - Materials Design
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Reactions in Zeolites
Xavier Rozanska - Materials Design
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Adsorption and Diffusion in Zeolites and Amorphous Materials
Marianna Yiannourakou - Materials Design
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