Agenda

The Materials Design User Group Meeting represents a unique opportunity to interact with colleagues and developers, present results, learn about developments in MedeA, and see the latest developments in computational material science and engineering.

The Plenary Sessions and Training Sessions will be open to all guests in 2021. Sessions cover a broad range of research and modeling areas that will educate and inspire.

Speakers include:

 

  • Professor Georg Kresse, The University of Vienna, Austria

  • Professor Sir Richard Catlow FRS, The Royal Society, University College London, England

  • Professor Michele Parrinello, Instituto Italiano di Tecnologia, Italy

  • Professor Chris Van de Walle, University of California Santa Barbara, USA

Register for the UGM.

Learn about our Plenary Speakers.

October 7, 2021

plenary
Catalytic Processes for Sustainable Chemical and Fuels
Catalytic Processes for Sustainable Chemical and Fuels

Sir Richard Catlow FRS

October 7, 2021 -- 10:00 AM EDT / 7:00 AM PDT / 15:00 BST / 16:00 CEST / 19:30 IST

Achieving sustainability is possibly the greatest global challenge of the 21st Century; and developments in catalytic science will be crucial in meeting this challenge. 

October 12, 2021

training
Classical Forcefield-based Methods
Classical Forcefield-based Methods

Marianna Yiannourakou

October 12, 2021 -- 11:00 AM EDT / 8:00 AM PDT / 16:00 BST / 17:00 CEST / 20:30 IST

In this training session, we will focus on property prediction using classical forcefield-based methods.

October 14, 2021

plenary
Materials for Quantum Computing: An Interview with Prof. Chris Van de Walle
Materials for Quantum Computing: An Interview with Prof. Chris Van de Walle

Erich Wimmer

October 14, 2021 --  11:00 AM EDT / 8:00 AM PDT / 16:00 BST / 17:00 CEST / 20:30 IST

As a leading expert in this field, Prof. Van de Walle will provide answers to key questions concerning the actual status of this technology, the current materials, the obstacles and challenges, and the perspectives for the discovery and optimization of novel materials.

October 20, 2021

plenary
Post-DFT Accuracy for Finite Temperature Properties Using Incremental Machine Learning
Post-DFT Accuracy for Finite Temperature Properties Using Incremental Machine Learning

Professor Georg Kresse

October 20, 2021 --  11:00 AM EDT / 8:00 AM PDT / 16:00 BST / 17:00 CEST / 20:30 IST

Accurate predictions of phase transition temperatures have always been a dream of materials physicists.

October 26, 2021

training
MedeA VASP and Battery Applications
MedeA VASP and Battery Applications

Rene Windiks

October 26, 2021 -- 11:00 AM EDT / 8:00 AM PDT / 16:00 BST / 17:00 CEST / 20:30 IST

In this training René Windiks will show how you can apply MedeA VASP in combination with MedeA Building tools to calculate voltage profiles of electrode materials and to assess the electrical conductivity at electrode/electrolyte interfaces.

October 28, 2021

plenary
Machine Learning and Molecular Dynamics
Machine Learning and Molecular Dynamics

Professor Michele Parrinello

October 28, 2021 -- 11:00 AM EDT / 8:00 AM PDT / 16:00 BST / 17:00 CEST / 20:30 IST

Atomistic simulations based on an atomistic description of matter have become a most important scientific tool of contemporary material science investigations. Yet much remains to be done to extend the scope of these simulations.

November 2, 2021

training
MedeA Machine Learning Potential Generator (MLPG)
MedeA Machine Learning Potential Generator (MLPG)

David Reith

November 2, 2021 -- 11:00 AM EDT / 8:00 AM PDT / 15:00 UTC / 16:00 CET / 20:30 IST

This training session provides an overview on MedeA's new machine-learned potential capabilities.