Users Group Meeting 2012

Oct 23-25, 2012 San Francisco, CA

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®.

  • Tools of the trade for creating models: solids, alloys, surfaces, molecules, nano particles, polymers, amorphous systems
  • Water adsorption in nanotubes and amorphous glass
  • Diffusion in in Batteries and amorphous polymers
  • Elastic properties of polymers and alloys
  • Strength of grain boundaries
  • Calculation of effective Masses in semiconductors
  • Optical properties of phosphors and OLED materials
  • Solubility in biofuels
  • Physical properties of single phases and phase equilibria


The scientific presentations focused on topical issues including:

  • Recent developments in VASP, Gibbs, LAMMPS and MOPAC
  • Cluster Expansion
  • Understanding diffusion in battery materials
  • Insights into the physics of solar cells
  • Biosensors
  • 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

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

Paul Saxe - 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

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

Dave Rigby, Clive Freeman - Materials Design

Li Diffusion in Battery Materials: Combining ab initio and Forcefield Methods

Clive Freeman, Ryoji Asahi - Materials Design, 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

Reactions in Zeolites

Xavier Rozanska - Materials Design

Adsorption and Diffusion in Zeolites and Amorphous Materials

Marianna Yiannourakou - Materials Design