Materials and molecular properties from atomistic simulations: Overview and application examples using the MedeA software platform for research and teaching
Venue: University of Bordeaux
When: 14 November 2014
In this workshop, we will discuss MedeA software functionality in the context of research and teaching applied to solids, molecules, and fluids and to interfaces between these. In particular, we will address atomistic simulations based on the well-known first-principle DFT code VASP (Vienna Ab-Initio Simulation Package), the molecular dynamics code LAMMPS, and the semiempirical electronic structure code MOPAC. Applications related to ceramic composite constituent materials and organic crystals include molecular crystals, dynamics of nanoparticles on surfaces and defect migration, as well as magnetic properties. Teaching applications focus on illustrative examples, interactive building and graphical analysis. The application examples discussed during this workshop span a wide range of properties from molecular thermochemistry, optical spectra, IR/RAMAN spectra and NMR experiments via solid-state electronic transport to mechanical-, thermal-, and physical properties of solids, fluids and molecules.
The MedeA software platform integrates state-of-the-art numerical computer programs (e.g. VASP, Phonon, Gibbs, LAMMPS, MOPAC) with experimental structure databases (ICSD, Pauling, Pearson, NCD) and sophisticated graphical building and analysis tools.
Participation is free of charge and the number of participants is limited. For more information or to register, please contact medea-workshop-bordeaux2014(at)materialsdesign.com.