ASESMA 2008 – Program

21 Jul
9:00-9:15 Welcome and Introduction
9:15-10:00 Introduction to Quantum-Espresso (PG)
10:00-10:40 Installation of Quantum-Espresso and xcrysden (PG/SdG)
11:00-12:40 Basic Quantum-Espresso usage, including visualization (SdG)
14:10-15:50 Basic scf calculations in simple insulators:
convergence on cutoff, k-points, etc (Shobhana/Brandon)
16:10-17:50 Basic scf calculations in simple insulators:
convergence on cutoff, k-points, etc (Shobhana/Brandon)
19:30-20:30 Talk Chetty

22 Jul
9:00-10:40 Basic scf calculations with Ultrasoft PP and PAW (SdG)
11:00-12:40 Metals: k-points, broadening, basic scf calculations in simple metals (Nicola)
14:10-15:50 Magnetism and magnetic systems (Ralph)
16:10-17:50 Noncollinear Magnetism (Ralph)

23 Jul
9:00-10:40 Molecular dynamics: introduction (Sandro)
11:00-12:40 Molecular dynamics: simple examples Sandro)
14:10-15:50 Molecular dynamics: more examples (Sandro)
16:10-17:50 Data analysis and plotting (Guido)
19:30-20:30 Talk Loewther

24 Jul
9:00-10:40 Forces, Supercells, structural optimization (Guido)
11:00-12:40 Simulation of rare events with NEB (Guido)
14:10-15:50 Linear response: dielectric properties and phonons (PG)
16:10-17:20 Calculation of phonon dispersions in simple semiconductors (PG)

25 Jul
9:00-10:40 Parallel computing with quantum-espresso (PG)
11:00-12:40 Questions from the audience (PG, Guido)