Towards exascale solutions in Green function methods and advanced DFT

Date: October 3-8, 2023

Location: Paphos (Cyprus), Avanti Hotel

Upcoming exascale high-performance computing and extreme-scale data hardware pave the way towards accurate predictive models of real-world, industrially relevant complex materials. New computational resources will offer unprecedented opportunities in terms of large-scale simulations, high-throughput workflows and high-accuracy electronic-structure methods. These opportunities come, however, with challenges. Existing scientific software is to be made fit for the efficient exploitation of exascale hardware. Furthermore, quite a few European countries do not have tier 0 high-performance computing facilities, leaving many European researchers are at a disadvantage in terms of supercomputing experience and training.

This summer school targets an audience consisting of PhD students and young postdocs, industry-based researchers as well as researchers from countries without tier 0 supercomputing facilities. The school will cover a wide range of topics to show the challenges and opportunities of exascale computing in ab initio materials science. Lectures will provide in-depth information on the fundamentals of advanced exchange-correlation functionals, many-body perturbation theory based on Green functions, and couple-cluster method applied to solids. Special focus will be on libraries and software applications developed in the NOMAD Center of Excellence, for which training will be provided, including on LUMI, a powerful pre-exascale European Union system. Fundamentals and recent developments in the field will be presented by recognized experts, and there will be plenty of room for open exchange between the young scientists and established international experts.

Participation requirements

Participants from various backgrounds are welcome, good knowledge of solid-state physics and prior familiarity with a density-functional theory simulation code is important. In order to participate in the practical sessions, participants should bring their own laptops. They are expected to have experience in Unix/Linux operating systems (handling text editors, basic programming skills).

Organizers

Xavier Gonze (UC Louvain, Belgium)
Marios Zacharias (INSA Rennes, FOTON Institute)
Andris Gulans (University of  Latvia)
Claudia Draxl (Humboldt-Universität zu Berlin)

NOMAD Center of Excellence	The psi-K Charity is thanked for partial support