| Time: | December 4, 2024, 2:00 p.m. (CET) |
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The Special Interest Group Data Infrastructure offers a forum to interested working groups that want to set up or further develop an RDM infrastructure at working group or institute level. We invite you to a monthly SIGDIUS seminar, to which we invite internal and external experts for presentations and discussions. SIGDIUS members will have the opportunity to exchange their experiences with concrete RDM infrastructures.
We cordially invite all interested parties to our next meeting on 4 December 2024 at 2 pm. This seminar will be held as an online seminar. For participation, please send an e-mail to Juergen.Pleiss@itb.uni-stuttgart.de.
Andrea Ferretti,
CNR, Istituto Nanoscienze, IT; MaX CoE
Materials design towards the exascale: codes, workflows and data
Materials are crucial to science and technology, and connected to major societal challenges ranging from energy and environment, to information and communication, and manufacturing. Electronic structure methods have become key to meterials simulations, allowing scientists to study and design new materials before running actual experiments. The MaX Centre of Excellence - Materials design at the eXascale - is devoted to enable materials modelling on exascale-class HPC machine. MaX's action focuses on popular open source community codes in the electronic structure field (Quantum ESPRESSO, Yambo, Siesta, Fleur, BigDFT). In this Talk I will discuss the main strategies and targets considered during the optimization and porting of MaX flagship codes, with particular emphasis on the support of GPU accelerated machines. I will also present the case of exascale workflows in materials science, in turn enabling the production of accurate curated data for selected materials properties.
Andrea Ferretti is senior researcher at CNR-NANO, Modena, Italy. He works in the field of condensed-matter physics, performing ab initio simulations. Current research interests focus on the development of advanced methodologies for the electronic structure problem, including spectral functionals and Green's function methods. He is author of more than 75 scientific publications and developer of scientific software. Currently he is Chair of the MaX executive committee (www.max-centre.eu) and co-Leader of the Codes WP of the National PNRR centre ICSC (www.supercomputing-icsc.it).
Sabine Langer & Stephan Staudacher
TU Braunschweig & ILA, Universität Stuttgart
Management of research data and sustainability of research software development within TRR SynTrac