Towards exascale solutions in Green function methods and advanced DFT

Date: October 3-8, 2023.

Location: Paphos (Cyprus), Avanti Hotel.

The upcoming exascale high-performance computing and extreme-scale data hardware paves a road 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. The existing scientific software is to be made ready for an efficient exploitation of exascale hardware. Furthermore, quite a few European countries do not have tier0 high-performance computing facilities, and, thus, many European researchers have a disadvantage in terms of supercomputing experience and training.

The event targets an audience consisting of PhD students and young postdocs, industry-based researchers as well as researchers from countries without tier0 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 and training in the fundamentals of advanced exchange-correlation functionals, many-body perturbation theory based on Green functions, and couple-cluster method applied to solid. Special focus will be on libraries and software applications developed in the NOMAD Center of Excellence. 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.

	The psi-K Charity is thanked for partial support