MaX school: materials and molecular modelling with QUANTUM ESPRESSO / Day 3

Do you want to learn the main features of the QUANTUM ESPRESSO code and develop practical skills for your research and academic work? The MaX School, which took place on 19–21 June 2024, offered a balanced approach between theoretical knowledge and practical application, aimed at beginners and advanced participants. Distinguished tutors included Paolo Giannozzi, Professor of Condensed Matter Physics at the University of Udine, Italy; Stefano de Gironcoli, Professor of Computational Condensed Matter Physics at the International School for Advanced Studies (SISSA) in Trieste; Pietro Delugas and Oscar Baseggio, both Research Software Engineers at SISSA; Anton Kokalj, Senior Researcher at the Jožef Stefan Institute in Ljubljana, Slovenia; Matic Poberžnik, Postdoctoral Researcher at the Jožef Stefan Institute in Ljubljana, Slovenia; and Laura Bellentani, HPC Scientific Application Engineer at the CINECA Supercomputing Centre.

The recording of the MaX School is divided into three parts, the topics of which can be found here:

Part 1 – MaX school: materials and molecular modelling with QUANTUM ESPRESSO / Day 1

➤ Quantum ESPRESSO: overview and basics, Paolo Giannozzi
➤ Hands-on: How to compile QUANTUM ESPRESSO. SCF calculations + post-processing - part 1. XCrySDen, Pwgui, QE-emacs-modes, and PWTK, Oscar Baseggio
➤ Charge densities and potentials. Systems in 0-1-2-3D. Metals vs. insulators. Non-magnetic vs. magnetic systems, Pietro Delugas
➤ Hands-on: SCF calculations + post-processing, Anton Kokalj

Part 2 – MaX school: materials and molecular modelling with QUANTUM ESPRESSO / Day 2

➤ Forces, stresses, geometry optimisation, Stefano de Gironcoli
➤ Chasing saddle points: the NEB method, Anton Kokalj
➤ Hands-on:Optimizations, NEB. Automating the workflow, Matic Poberznik
➤ Advanced functionals: higher accuracy (hybrids), strongly correlated materials (DFT+U), weakly bound systems (van der Waals), Stefano de Gironcoli
➤ Hands-on: Functionals, Pietro Delugas

Part 3 – MaX school: materials and molecular modelling with QUANTUM ESPRESSO / Day 3

➤ Density-functional perturbation theory: phonons, Paolo Giannozzi
➤ Hands-on: Phonons, Laura Bellentani


This MaX School was organised by the MaX CoE, National Competence Centre in HPC (NCC) Austria, NCC Czechia, NCC Hungary, NCC Poland, NCC Slovakia, and NCC Slovenia.

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