[ONLINE] MaX school: materials and molecular modelling with QUANTUM ESPRESSO
from
Wednesday, June 19, 2024 (9:00 AM)
to
Friday, June 21, 2024 (5:00 PM)
Monday, June 17, 2024
Tuesday, June 18, 2024
Wednesday, June 19, 2024
9:00 AM
Quantum ESPRESSO: overview and basics
9:00 AM - 10:30 AM
10:30 AM
Coffee Break
Coffee Break
10:30 AM - 11:00 AM
11:00 AM
Hands-on: How to compile QUANTUM ESPRESSO. SCF calculations + post-processing - part 1. XCrySDen, Pwgui, QE-emacs-modes, and PWTK
11:00 AM - 12:30 PM
12:30 PM
Lunch Break
Lunch Break
12:30 PM - 2:00 PM
2:00 PM
Charge densities and potentials. Systems in 0-1-2-3D. Metals vs. insulators. Non-magnetic vs. magnetic systems
2:00 PM - 3:00 PM
3:00 PM
Coffee Break
Coffee Break
3:00 PM - 3:30 PM
3:30 PM
Hands-on: SCF calculations + post-processing.
3:30 PM - 5:20 PM
Thursday, June 20, 2024
9:00 AM
Forces, stresses, geometry optimisation.
9:00 AM - 9:45 AM
9:45 AM
Chasing saddle points: the NEB method
9:45 AM - 10:30 AM
10:30 AM
Coffee Break
Coffee Break
10:30 AM - 11:00 AM
11:00 AM
Hands-on:Optimizations, NEB. Automating the workflow: Hands-on:Optimizations, NEB. Automating the workflow
Hands-on:Optimizations, NEB. Automating the workflow
11:00 AM - 12:30 PM
12:30 PM
Lunch Break
Lunch Break
12:30 PM - 2:00 PM
2:00 PM
Advanced functionals: higher accuracy (hybrids), strongly correlated materials (DFT+U), weakly bound systems (van der Waals)
2:00 PM - 3:00 PM
3:00 PM
Coffee Break
Coffee Break
3:00 PM - 3:30 PM
3:30 PM
Hands-on: Functionals
3:30 PM - 5:00 PM
Friday, June 21, 2024
9:00 AM
Density-functional perturbation theory: phonons
9:00 AM - 10:30 AM
10:30 AM
Coffee Break
Coffee Break
10:30 AM - 11:00 AM
11:00 AM
Hands-on: Phonons
11:00 AM - 12:30 PM