Users Group Meeting 2010

Users Group Meeting 2010

Oct 27-29 2010, San Diego, CA

Each year, Materials Design invites our customers to 3 days of training and scientific exchange. This year we hosted a home game in San Diego and highlighted the exciting growth happening in and around our company:

MedeA® continues to get more accurate results on the quantum level with the latest developments in VASP, branches out to the molecular world with LAMMPS and MOPAC, and samples in more efficient way than molecular dynamics with Gibbs.

The training workshop focused on the many new features of MedeA®:

  • Phase diagrams within the Pauling Files
  • Flowcharts to cut straight to science and property prediction with LAMMPS and Gibbs
  • Optical properties and accurate bandgaps with VASP 5 based on linear response and hybrid functionals

The scientific presentations focused on

  • catalysis and how to make the most out of precious metals

  • pushing the limits of stability and efficiency for alloys in energy and aerospace applications

  • dispersing myths about "correlated" systems based on systematic studies with hybrid functionals and further insights in the latest developments of VASP

  • material properties with a nice set of complimentary methods: statistical thermodynamics (Gibbs), forcefields, LAMMPS and semiempirical (MOPAC) methods

Presentations

Introduction
Erich Wimmer - Materials Design

Electronic correlation in the Random Phase Approximation: GW and ACFDT
Martijn Marsmann - University of Vienna

Heterogeneous Catalyst Supports Based Upon Transition Metal Carbides
Susanne Opalka - United Technologies

Multiscale Computer Design and Simulations of High-Temperature Alloys for Fossil Energy Applications
Michael Gao - National Energy Technology Laboratory

New Perspectives in ab initio Calculations for Semiconducting Oxides
Volker Eyert - University of Augsburg

Multi-Scale Simulation in Material Science
Prathab Baskar - Tata Steel

Theory and Applications of the Gibbs Method in the Oil and Gas Industry
Philippe Ungerer - Materials Design

Investigation of Alloying Effects on the Kinetics of Ni2Cr Formation in Ni-Cr Alloys
Julie Tucker - Bechtel Marine Propulsion Corporation

Pt monolayer catalyst for Oxygen Reduction Reaction in PEM Fuel cell
Amra Peles - United Technologies

Adventures in Aerospace Materials
D Brooke Hatfield - Raytheon

The Past, Present, and Future of Semiempirical Methods
James Stewart - MOPAC

Demonstration of the New MedeA MOPAC Interface and its Advantages
Matthew Halls - Materials Design

Best Practices for VASP-Based Simulations within MedeA
Walter Wolf - Materials Design

The New Classical Simulation Environment within MedeA®, Forcefield Types, Coverage, and Validation
Paul Saxe - Materials Design

Classical Studies of Thermal Conductivity and Viscosity
Dave Rigby, Benoit Leblanc, Paul Saxe - Materials Design

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