Date: 11 March 2024 to 15 March 2024
Location: online


Supported and organized by the EuroCC National Competence Center Sweden (ENCCS) and the Centre of Excellence for materials at the exascale (MaX), the workshop provides an overview of the fundamental concepts for molecular and materials modelling on HPC, with a focus on three of the most modern codes for electronic structure calculations (Quantum ESPRESSO, Yambo, and SIESTA).  


By combining theory sessions, practical demonstrations, and hands-on exercises, participants will have the chance to train their newly acquired knowledge on the Leonardo EuroHPC JU supercomputer


What you will learn in the workshop: 

How to launch the most common types of calculations (e.g. scf, phonons, quasi-particle energies, time-dependent properties) using Quantum ESPRESSO, Yambo, and Siesta. 

How to prepare input files.

How to read output files to extract the desired properties.  


Women and underrepresented groups are particularly welcome to register and attend the workshop. With their training and educational events, ENCCS and MaX aim to create a more inclusive and supportive environment for all, particularly fostering women’s participation and career advancement. 



Visit the dedicated ENCCS event page for more details about the workshop and register by following the registration link.



Stay tuned for more events, workshops, and learning opportunities that aim to bridge the gap between theory and application, academia, and industry.