[ONLINE] Efficient materials modelling on HPC with QUANTUM ESPRESSO, SIESTA and Yambo @ENCCS/MAX CoE

Europe/Stockholm
Online

Online

Description

Overview

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 ESPRESSOSIESTA 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.

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. However, due to the increased complexity of the codes, some extra skills are required from users in order to fully exploit their potential. 

Agenda and updated information

Please visit https://enccs.se/events/2024-03-efficient-materials-modelling-on-hpc/

Contact

For any questions contact us at training@enccs.se

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Disclaimer

This training is intended for users established in the European Union or a country associated with Horizon 2020. You can read more about the countries associated with Horizon2020 here https://ec.europa.eu/info/research-and-innovation/statistics/framework-programme-facts-and-figures/horizon-2020-country-profiles_e

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