Efficient materials modelling on HPC with QUANTUM ESPRESSO, SIESTA and Yambo Online: March 11-15, 9:00-13:00 (2024).

Post by **Daniele Varsano** » Wed Jan 17, 2024 4:20 pm

In recent years, computing technologies underlying materials modelling and electronic structure calculation have evolved rapidly. High-performance computing (HPC) is transitioning from petascale to exascale, while individual compute nodes are increasingly based on heterogeneous architectures that every year become more diversified due to different vendor choices. In this environment, electronic structure codes also have to evolve fast in order to adapt to new hardware facilities. Nowadays, state-of-the-art electronic structure codes based on modern density functional theory (DFT) methods allow treating realistic molecular systems with a very high accuracy.

This workshop will give a broad overview of important 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, SIESTA and Yambo). Participants will put their new knowledge to the test on the Leonardo EuroHPC JU supercomputer (https://leonardo-supercomputer.cineca.eu/hpc-system/) with theory sections and practical demonstrations and hands-on exercises.

Detailed information at ENCCS webpage.

Time: March 11-15, 9:00-13:00 (2024).

Link to the registration: https://events.prace-ri.eu/event/1551/r ... ions/1124/

Disclaimer:
- This training is intended for users that live and work in the European Union or a country associated with Horizon 2020.
- For the registration of this workshop, we CAN NOT accept generic or private email addresses. Please use your official university or company email address for the registration