[ONLINE] MaX school: materials and molecular modelling with QUANTUM ESPRESSO
from
Wednesday, 19 June 2024 (09:00)
to
Friday, 21 June 2024 (17:00)
Monday, 17 June 2024
Tuesday, 18 June 2024
Wednesday, 19 June 2024
09:00
Quantum ESPRESSO: overview and basics
09:00 - 10:30
10:30
Coffee Break
Coffee Break
10:30 - 11:00
11:00
Hands-on: How to compile QUANTUM ESPRESSO. SCF calculations + post-processing - part 1. XCrySDen, Pwgui, QE-emacs-modes, and PWTK
11:00 - 12:30
12:30
Lunch Break
Lunch Break
12:30 - 14:00
14:00
Charge densities and potentials. Systems in 0-1-2-3D. Metals vs. insulators. Non-magnetic vs. magnetic systems
14:00 - 15:00
15:00
Coffee Break
Coffee Break
15:00 - 15:30
15:30
Hands-on: SCF calculations + post-processing.
15:30 - 17:20
Thursday, 20 June 2024
09:00
Forces, stresses, geometry optimisation.
09:00 - 09:45
09:45
Chasing saddle points: the NEB method
09:45 - 10:30
10:30
Coffee Break
Coffee Break
10:30 - 11:00
11:00
Hands-on:Optimizations, NEB. Automating the workflow: Hands-on:Optimizations, NEB. Automating the workflow
Hands-on:Optimizations, NEB. Automating the workflow
11:00 - 12:30
12:30
Lunch Break
Lunch Break
12:30 - 14:00
14:00
Advanced functionals: higher accuracy (hybrids), strongly correlated materials (DFT+U), weakly bound systems (van der Waals)
14:00 - 15:00
15:00
Coffee Break
Coffee Break
15:00 - 15:30
15:30
Hands-on: Functionals
15:30 - 17:00
Friday, 21 June 2024
09:00
Density-functional perturbation theory: phonons
09:00 - 10:30
10:30
Coffee Break
Coffee Break
10:30 - 11:00
11:00
Hands-on: Phonons
11:00 - 12:30