Agenda

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

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

Training and other Technical sessions are open to current MedeA and contract research customers only.

October

posters
Poster Session

Additional resources, posters, and video presentations of scientific and technical research in the MedeA community. Check back frequently for new posters.

 

Have a poster or talk to present? Send a message to Dr. Volker Eyert at ugm@materialsdesign.com.

October 1, 2020

plenary
From National Security to Energy Security: How Computational Chemistry is Defining Science at SRNL

Dr. Lindsay Roy

On Demand

How basic science, modeling, and simulation, have successfully integrated into areas of national and energy security to deliver new insights into complex phenomena that occur during the experiment

October 6, 2020

training
Getting to know the MedeA Software Environment

Taylor Juran

On Demand

MedeA GUI overview, JobServer & TaskServer basics, and introductory model building, introduction to MedeA GIBBS

October 8, 2020

plenary
Interatomic Potentials - Why We Still Need Them and How Can We Improve Them

Professor Richard Catlow FRS

  • October 8, 1:15 PM EDT / 10:15 AM PDT / 7:15 PM CEST / 10:45 PM IST / 1:15 AM CST (Next Day) / 2:15 AM JST (Next Day)

Review of the continuing role of interatomic potential (forcefield) based methods in modelling and simulation.

October 13, 2020

training
MedeA LAMMPS: Robust Gateway to Molecular Dynamics

Ray Shan

On Demand

Quick tour of the interatomic potentials in MedeA LAMMPS, the steps of importing external potentials, and the MedeA modules that open up endless possibilities with interatomic potentials: MedeA Deposition, Deformation, and Mesoscale modules

October 14, 2020

plenary
The Random Phase Approximation: A Practical Method Beyond DFT

Professor Georg Kresse

  • October 14, 9:30 AM EDT / 6:30 AM PDT / 3:30 PM CEST / 7 PM IST / 9:30 PM CST / 10:30 PM JST

  • October 14, 12:30 PM EDT / 9:30 AM PDT / 6:30 PM CEST / 10 PM IST / 12:30 AM CST (Next day) / October 2, 1:30 AM JST (Next day)

The random phase approximation (RPA) to the correlation energy and the related GW approximation are among the most promising methods to obtain accurate correlation energy differences and QP energies from diagrammatic perturbation theory at reasonable computational cost, in particular, for solid state systems

October 20, 2020

training
MedeA VASP 6: Random Phase Approximation, Electron-Phonon Coupling, GW

David Reith

On Demand

This session provides an overview on how to use MedeA VASP 6 to perform calculations that go beyond DFT

October 22, 2020

plenary
Modelling Catalyst Deactivation; Multiscale Modeling of Zeolite Catalysis

Professor Rutger van Santen

  • October 22, 9:30 AM EDT / 6:30 AM PDT / 3:30 PM CEST / 7 PM IST / 9:30 PM CST / 10:30 PM JST

  • October 22, 12:30 PM EDT / 9:30 AM PDT / 6:30 PM CEST / 10 PM IST / October 23 12:30 AM CST (Next day) / October 23, 1:30 AM JST (Next day)

As we will illustrate, kinetics simulations are a useful optimization tool to resolve conflicting structure and composition requirements with respect to different catalyst functionalities.

October 26, 2020

roundtable
Materials Modeling with Machine Learning – Extending the Reach of ab initio Methods to the Engineering Scale

Professor Gus Hart

  • Monday, October 26, 2020, 10:00 AM EDT / 7:00 AM PDT / 3:00 PM CET / 10:00 PM CST / 11:00 PM JST / 7:30 PM IST

  • UGM 2020 Attendees will be automatically registered for this event. 

This interactive live panel discussion and Q&A will focus on machine learning potential applications in materials modeling and simulation

October 27, 2020

training
MedeA Transition State Search: Calculating Energy Barriers of Chemical Reactions and Diffusion Processes with Ease

Rene Windiks

  • October 27, 9:30 AM EDT / 6:30 AM PDT / 2:30 PM CET / 7:00 PM IST / 9:30 PM CST / 10:30 PM JST

Quick tour and guidelines of how to efficiently apply the MedeA Transitions State Search (TSS) module to map energy pathways and energy barriers of activated processes such as chemical reactions and diffusion processes

October 29, 2020

plenary
Computational Pharmaceutical Science: Guiding Experiments in a Sea of Variables

Dr. Kevin J. Gagnon, Ph.D.

  • October 29, 9:30 AM EDT / 6:30 AM PDT / 2:30 PM CET / 7 PM IST / 9:30 PM CST / 10:30 PM JST

The phrase “from molecules to medicine” is often used to describe the process of drug development. The idea is that medicinal chemist isolate molecules which have been optimized for absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties and drug development enables those molecules to be functional medicines.

November 5, 2020

training
Fighting Diseases with MedeA: Applications in the Pharmaceutical Industry

Siwen Wang

  • November 5, 9:30 AM EST / 6:30 AM PST / 3:30 PM CET / 8:00 PM IST / 10:30 PM CST / 11:30 PM JST

MedeA tools for exploring molecular crystal: structural, mechanical, nuclear magnetic resonance (NMR), and thermal properties

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