That was the driving question behind the ENCCS/MAX CoE workshop on 14-17 November 2022.
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 for treating realistic molecular systems with very high accuracy. However, due to the increased complexity of the codes, some extra skills are required from users in order to fully exploit their potential.
This workshop gave 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, Yambo and BigDFT). Theory sections were interleaved with practical demonstrations and hands-on exercises, where participants will put their new knowledge to the test on the EuroHPC JU supercomputer Vega.
Below you can access the playlist with the edited recordings of the workshop.
The lesson material can be found here https://enccs.github.io/Efficient-materials-modelling-on-HPC