Learn about Advanced Modeling Techniques with Vasp (GW, Transition State)
Wednesday, March 11 – Thursday, March 12
9:00 a.m. – 5:00 p.m.
Ibn Sina (building 3) room 5209
It is required to confirm your attendance by emailing alain.clo@kaust.edu.sa.
Wednesday, March 11: Presentations and Demos
Speakers: Christian Minot, Professor of Chemistry at University Pierre et Marie Curie (Paris VI) and Alexander Mavromaras, Walter Wolf and René Windiks from Materials Design.
- Introduction: DFT and PAW potentials. LDA, GGA, Van der Waals interactions, Meta GGA, Hybrid functionals, Hartree-Fock: 9:00 a.m. -10:15 a.m.
- Quasiparticles energies GW: 10:30 a.m. – 12:00 p.m.
- Transition state search, Dimer method and Vibrational modes: 1:30 – 2:30 p.m.
- Molecular Dynamics: 3:00 – 4:00 p.m.
- Performance aspects on SuperComputers: 4:00 – 5:00 p.m.
Thursday March 12: Hands-on
Speakers: Walter Wolf and René Windiks from Materials Design.
Hands-on will be performed without MedeA® depending on users’ choice.
- MedeA® infrastructure
- Working with structures and models
- VASP, LAMMPS, MOPAC, GIBBS
- Electronic structure
- Nuclear Magnetic Resonance simulation
- Vibrational properties from MedeA®-Phonon
- Elastic properties of solids and polymers
- Physisorption and chemisorption from quantum mechanical method
- Transition states
- Mass diffusion coefficients
- Thermal conductivity
- Large scale atomistic simulation techniques
