Dear Members of the Psi-k Community,

I would like to draw your attention to a new planned Workshop and Hands-on Tutorial titled "Modeling Materials at Realistic time Scales via Optimal Exploitation of Exascale Computers and Artificial Intelligence", which will take place during the period of July 25-29, 2022, at the Humboldt Universität zu Berlin at Campus Adlershof in Germany.

Please find more information about this event, including the registration application form, under the below webpage:

https://iris-adlershof.de/en/modelingmaterialsworkshop.html

The event is planned in terms of two stages: a high-level CECAM workshop and a subsequent hands-on tutorial. Both activities address the concepts and implementations that are needed in order to link the Quantum Mechanical (QM) description of electrons in materials, to the statistical mechanics principles that address the larger time and length scales governing real-life situations.

During the first 3 days, the workshop will focus on recent and important developments addressing exascale scientific computing applications and related artificial intelligence (AI) methods, with a specific focus on urgent and critical aspects in the domain of computational materials science. In particular, we will address how exascale computing can contribute to the enhanced performance of materials modeling, in terms of higher accuracy, precision and degree of inter-operability between different modeling length- and time-scales. These technical aspects will be presented and discussed by leading experts in different domains, thus giving the opportunity to explore similarities and differences in the various current state-of-the-art approaches towards exascale computing, as well as the management of modeling workflows and corresponding output data of interesting materials properties.

Then the following 2 days will consist of tutorials and hands-on demonstrations that will focus on recent progress in (1) first principles simulations and (2) advanced sampling methods and software, and (3) the coupling of first principles molecular dynamics simulations and advanced sampling methods. In particular, examples using the Qbox code coupled with with the SSAGES suite of codes and I-Pi will be discussed in detail, with several hands-on examples.

Looking forward to receiving your registration application form, and many thanks for your consideration,

Gabriele Mogni ([email protected])

Assistant scientific coordinator within the NOMAD CoE, on behalf of the project's principal coordinator Matthias Scheffler ([email protected])