Tuesday April 11
9:00 a.m. to 5:00 p.m.
Building 9, Applied Math and Computer Lab (Room 2223)
IT Research Computing is pleased to announce a training in the MedeA simulation environment on Tuesday April 11. This simulation environment encompasses the applications VASP, LAMMPS, Gaussian, GIBBS and MOPAC, and makes them easy to use. Users of these applications are invited to join the training. The training will take place from 9:00 a.m. to 5:00 p.m. in the Engineering Science Hall (building 9), Applied Math and Computer Lab (room 2223). It will include a hands-on session.
The speakers are Xavier Rozanska, Rene Windiks, and Alexander Mavromaras of Materials Design S.a.r.l.
Please register here.
The training includes breakfast at 8:30 a.m. and lunch at 12:00 p.m.
Please find an agenda and list of topics here.
Training Abstract
Employing rigorous atomistic-scale simulation methods, today’s chemical engineers and researchers gain deeper understanding of the interplay between chemical reactions and physical processes. Fast and efficient quantum chemical and molecular mechanics solvers such as the Vienna Ab-Initio Simulation Package (VASP), forcefield-based codes like LAMMPS and GIBBS and quantum chemistry codes like Gaussian and MOPAC, embedded in the powerful and easy-to-use simulation environment MedeA® provide access to a broad range of key properties of any material, reaching into the mesoscopic and macroscopic realms.
In this full-day workshop, we will use a combination of application examples and hands-on tutorial to illustrate the capabilities of the MedeA® simulation environment. MedeA® integrates computational methodologies with experimental databases, powerful builders, graphical workflow design and efficient pre- and post-processing. The focus is on integration of DFT and forcefield based methods with advanced workflows for Universal Cluster Expansion (UNCLE), high-throughput (HT) screening, quantitative structure property relationship (QSPR), forcefield optimization and statistical approaches. MedeA® is designed to reliably predict electronic, mechanical, chemical and spectroscopic properties for molecules, fluids, solids and interfaces thereof.