User Group Meeting 2021

Thank you to all who participated in our successful User Group Meeting.

Recent Webinars

Exploring Battery Materials: Electrodes, Electrolytes, and Interfaces Thereof

This webinar will show how atomic-scale modeling with MedeA® is complementary to experimental spectroscopic techniques such as XPS, IR/Raman, NMR, and impedance measurements.

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Mesoscale Simulations

Learn how to perform mesoscale simulations on materials models too large for atomistic modeling using the new mesoscale functionality in MedeA®.

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VASP 6: Total energies beyond DFT

This webinar illustrates the need for total energy calculations by means of methods beyond density functional theory, specifically using the Random-Phase-Approximation and highlights the work that has been put into VASP 6 to make these calculations tractable.

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Diffusion and You: Batteries, Catalysis, Alloys, Corrosion, and the Stock Market

This webinar will show that deep understanding of diffusion mechanisms and quantitative predictions of temperature-dependent diffusion coefficients are now possible at an unprecedented level of detail and accuracy.

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Elasticity and Beyond: Predicting Mechanical Properties with MedeA®

And get a first look at the new MedeA Deformation module in the upcoming MedeA 3.1 release on the plastic deformation and fracture of materials!

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Use of Polymer Theoretical Concepts in Atomistic Polymer Simulation Software

This presentation provides a summary of how the concepts summarized in Flory’s monograph have been incorporated either directly or indirectly into polymer simulation software. Examples are provided from the various eras of polymer modeling outlined above, and possible future developments are discussed.

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Users Group Meeting 2009

Oct 21-23 2009, Washington DC

Each year, Materials Design invites our customers to 3 days of training and scientific exchange.
The 2009 meeting had a strong competition with wonderful museums in walking distance,
but all sessions were full (at least we overheard participants discussing their plans for visiting museums after the meeting.)

The training workshop focused on the many new features of VASP5: hybrid functionals, linear response, and the integration with MedeA - to get a better description of materials.

The scientific presentations clustered around

higher precision (VASP5, GW method),
bigger systems (Peridynamics, Grain boundaries, amorphous systems, forcefields) and
understanding materials properties, such as Mg for automotive applications

Presentations

Opening Remarks

Erich Wimmer

Theory of Solute Strengthening In Mg: From Density Functional Theory to Continuum Mechanics Modeling

Louis Hector Jr - General Motors

Peridynamics Predictions In Dynamic Fracture

Florin Bobaru - U Nebraska‐Lincoln

Strength of Grain Boundaries And Interfaces

Mikael Christensen - Materials Design

Simulated amorphisation and crystallisation of manganese oxides

Phuti Ngoepe - U Limpopo

First-Principles Studies Of Long Periodic Structures (LPS) In Mg Alloys

Mitsumoto Kawai - Honda

Using MedeA/VASP To Estimate Thermal Conductivity

James Vollmer - Bechtel Marine Propulsion

VASP 5 In MedeA®: A Close Look Under the Hood

Walter Wolf

Recent Developments In Force-Field Based Simulations

Dave Rigby, Benoit Leblanc, Paul Saxe

Everything You Always Wanted To Know About the GW Method (But Were Afraid to Ask): The Random Phase Approximation

Georg Kresse - U Vienna

MedeA®: Charting The Course

Paul Saxe - Mater

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