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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®:

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  • 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:

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  • 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

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Electronic correlation in the Random Phase Approximation: GW and ACFDT

Martijn Marsmann - University of Vienna

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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, previously IFP energies nouvelles

 

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

Mathew 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

- Materials Design

 

Classical Studies of Thermal Conductivity and Viscosity

David Rigby - Materials Design

 

 

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