Off to a new era of materials science: MaX d

European research centers and companies that are leaders in the development of supercomputing hardware and simulation software join forces in the third phase of the MaX European Center of Excellence, funded by the European Union (grant agreement No. 101093374) and the Euro HPC Joint Undertaking (EuroHPC JU) and its member states. The MaX Center (“MAterials design at the eXascale”) will drive the development of materials science simulation software into a new era of extremely increased computing power. This opens up new opportunities for the development and testing of materials for applications in critical areas such as clean energy, new IT technologies and manufacturing in general. The ICN2, a CERCA research center and member of the BIST at the Universitat Autònoma de Barcelona (UAB) campus, is one of the research organizations leading part of the research, in particular around the SIESTA code, and directing the work package dedicated to the dissemination, communication and use.

In January 2023, the European High Performance Computing Joint Undertaking (EuroHPC JU) launched 10 Centers of Excellence (CoEs) that will develop existing computing codes and scale them to exascale performance over the next four years. The European Center of Excellence MaX (“MAterials design at the eXascale”), dedicated to the development of advanced materials modeling and simulation software, has renewed its funding from the European Union (grant agreement No. 101093374) and is entering a promising third phase of the project. After the official launch on January 1, 2023, MaX will be publicly presented with a kick-off meeting on February 21 and 22, 2023 at the Italian National Research Council (CNR-NANO) in Modena (Italy). Project coordinator is Prof. Elisa Molinari from CNR-NANO and Unimore, University of Modena and Reggio Emilia (Italy).
At a time when supercomputers and so-called High Performance Computing (HPC) offer unprecedented computing and data processing power, MaX 16 brings together renowned European research centers, supercomputing centers, universities and private companies working in this field to provide the necessary Tools to develop Take advantage of such powerful hardware. This enables the simulation, study and design of novel materials for a variety of applications spanning energy, sustainability, information and communication technologies, biomedicine and diagnostics and many more.

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Materials science is at the core of most of the technologies that characterize our society today and will shape our future. The discovery of materials, and even more the ability to design and synthesize new materials with specific properties, are crucial for technological advances and for addressing the key challenges we face today – in the areas of sustainability, environmental protection, energy security, health etc .

Accurate theoretical modeling and reliable computer simulations are extremely important in materials science, as they allow researchers to study fundamental phenomena of matter and then use this knowledge to design new materials with optimal properties for specific applications. MaX uses a quantum mechanical description of matter to develop codes that are proving to be extremely powerful tools for these purposes.

Increasing opportunities are presented by the ever-evolving High Performance Computing hardware, which offers much more processing capacity than traditional computing and therefore produces results in less time and at a lower cost. This is dubbed the “exascale” computing revolution and refers to the number of operations that the most advanced supercomputers can perform in one second (one billion billion, or 1018, to be precise). Along with the hardware, simulation software codes sprout, grow, and adapt to take advantage of this computational power.

MaX not only focuses on the development of new open-source simulation software, but also, especially in this third phase, on the adaptation of the most widely used codes in electronic structures to work on new HPC exascale platforms – or in other words current ones and future ones – to be engineered super powerful supercomputers. In addition, the software will be structured in such a way that it can work on multiple computer architectures from different vendors.

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Since the consortium that will implement the project over the next four years includes both software developers and HPC hardware experts as well as the main European companies and players involved in the development of supercomputing technologies towards exascale, a cross- Feeds of information and expertise will create a virtuoso cycle in which programs adapt to computer architectures and, conversely, new powerful hardware is shaped according to the needs of materials scientists.

While leading this collaboration for the transition from materials science and simulation to the exascale era, MaX will also be heavily involved in training, outreach and education activities in close coordination with the European HPC ecosystem to expand and grow the community involved strengthen.

research method

Computer simulation/modeling

subject of research

Not applicable

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