Jun 19 – 21, 2024
ONLINE
Europe/Vienna timezone

Start date:  19 Jun 2024, 09:00 (CEST)     Entry level:  Basic / intermediate
End date:  21 Jun 2024, 17:00 (CEST)     Subject area:  Condensed matter physics/chemistry
Location:  ONLINE (Zoom)   Topics:  QUANTUM ESPRESSO
Language:  English     Target audience:  Academia, industry, public sector
Price:  Free (for eligible participants)     Organizers:  EuroCC AT, CZ, HU, PL, SK, SI & MaX

The National Competence Centres for HPC in Austria, Czechia, Hungary, Poland, Slovakia, and Slovenia together with MaX are organizing a 3-day school focused on the QUANTUM ESPRESSO code. MaX (MAterials design at the eXascale) is a European Centre of Excellence which enables materials modelling, simulations, discovery, and design at the frontiers of the current and future High-Performance Computing (HPC), High-Throughput Computing (HTC), and data analytics technologies.

The course encompasses a comprehensive curriculum designed to cover the primary features of the QUANTUM ESPRESSO code. The emphasis is on practical skills development. The course strikes a balance between theory and application, offering a hands-on learning experience. It caters to a beginner to intermediate level, aiming to equip participants with the fundamental knowledge and skills necessary for the effective utilization of QUANTUM ESPRESSO in their research and academic pursuits.

The school is designed for participants with a background in condensed matter physics or chemistry interested in learning to use QUANTUM ESPRESSO. The school plans to cover the main features of the code and provide basic user skills such as compilation, simple scripting, choice of parallel options, and similar.

Agenda & Content

Day 1, 19 June 2024:

09:00-10:30  Quantum ESPRESSO: Overview and basic functionalities.
09:00-10:30  The self-consistent cycle. PBC: Supercells and k-point sampling. 
10:30-11:00  Break 
11:00-12:30  Charge densities and potentials. Systems in 0-1-2-3D.
11:00-12:30  Metals vs. insulators. Non-magnetic vs. magnetic systems.
12:30-14:00  Lunch 
14:00-17:00  Hands-on session: Installation. SCF + basic post-processing.
14:00-17:00  XCrySDen, PWgui, QE-emacs-modes, PWTK (basics). Exercises.

Day 2, 20 June 2024:

09:00-10:30  Forces, stresses, geometry optimisation. Chasing saddle points: The NEB method. 
10:30-11:00  Break 
11:00-12:30  Advanced functionals: higher accuracy (hybrids),
11:00-12:30  strongly correlated materials (DFT+U), weakly bound systems (van der Waals).
12:30-14:00  Lunch 
14:00-17:00  Hands-on session: Optimizations, NEB, functionals. Automating the workflow with PWTK.

Day 3, 21 June 2024:

09:00-10:30  Density-functional perturbation theory: Phonons.
10:30-11:00  Break 
11:00-12:30  Time-dependent density-functional (perturbation) theory:
11:00-12:30  Optical absorption and electron energy loss spectroscopies.
12:30-14:00  Lunch 
14:00-17:00  Hands-on session: (TD) DFPT.

Please see the main EuroCC Czechia course page for all further details and updates.

Entry level

Beginner / intermediate level

Prerequisites

Background in condensed matter physics or chemistry, basics of the LINUX shell.

Target audience

Course for academia, industry, and public administration.

Course format

This course will be delivered as a LIVE ONLINE COURSE (using Zoom).

Hands-on labs

The hands-on labs will be done on the EuroHPC system Karolina hosted by IT4Innovations.

Lecturers

Paolo Giannozzi (University of Udine)

Stefano de Gironcoli (SISSA, Trieste)

Pietro Delugas (SISSA, Trieste)

Oscar Baseggio (SISSA, Trieste)

Anton Kokalj (Jožef Stefan Institute, Ljubljana)

Matic Poberžnik (Jožef Stefan Institute, Ljubljana)

Laura Bellentani (CINECA, Bologna)

Language

English

Date, time, and location

19.–21.06.2024, 09:00 – 17:00 CEST, LIVE ONLINE COURSE (using Zoom)

Prices and eligibility

This course is funded by the EuroCC 2 and MaX projects. Therefore, the course is open and free of charge for participants from academia, industry, and public administration from the Member States (MS) of the European Union (EU) and Associated/Other Countries to the Horizon 2020 programme.

Registration

Registration for this training event has to be done at the main EuroCC Czechia course page.

Please see the main EuroCC Czechia course page for all further details and updates.


Organizers

This is a CoE-EuroCC Training Sprint event. It is jointly organized by the National Competence Centres for HPC in Austria, Czechia, Hungary, Poland, Slovakia, and Slovenia featuring MaX – the leading European Centre of Excellence for MAterials design at the eXascale.

Acknowledgements

This course is partially funded by the EuroCC 2 project.

The project has received funding from the European High-Performance Computing Joint Undertaking (JU) under grant agreement No 101101903. The JU receives support from the Digital Europe Programme and Austria, Belgium, Bulgaria, Croatia, Cyprus, Czech Republic, Denmark, Estonia, Finland, France, Germany, Greece, Hungary, Iceland, Ireland, Italy, Latvia, Lithuania, Luxembourg, Montenegro, Netherlands, North Macedonia, Norway, Poland, Portugal, Romania, Serbia, Slovakia, Slovenia, Spain, Sweden, and Türkiye.

Additional funding for the project comes from the Austrian federal ministries BMBWF and BMK.


Starts
Ends
Europe/Vienna
ONLINE
Zoom