code development

MaX initially focuses on selected flagship codes: widely-used applications, based on rather diverse models, mainly oriented to  structural, electronic, magnetic properties and to spectroscopies of materials from first principles: Quantum Espresso, Siesta, Fleur, Yambo. A further application, Aiida, is the basic informatics infrastructure adopted and developed for workflow and data management, preservation and sharing.

  • MaX will expand the potential of these flagship codes on the present HPC platforms, by implementing new capabilities and algorithms for the the study of complex materials, properties and processes in realistic condition, far beyond the current realms.
  • At the same time, MaX will radically enhance the performance of the flagship codes in terms of scaling, robustness, and usability, and will make them ready for the forthcoming exascale hardware architectures.

In this way, MaX is designing and implementing a sustainable approach of relevance beyond its core codes and field.

A detailed Flagship codes description is given at this link.