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MAX focuses on selected flagship codes (click on the logos below for more info): widely-used applications, based on rather diverse models, mainly oriented to structural, electronic, magnetic properties and to spectroscopies of materials from first principles, encompassing Density Functional Theory (DFT) and Many Body Perturbations Theory (MBPT) methods.

  • MAX is working on these flagship codes on the present HPC platforms, by implementing new capabilities and algorithms for the study of complex materials, properties and processes in realistic condition, far beyond the current realms.
  • At the same time, MAX is radically enhancing the performance of the flagship codes in terms of scaling, robustness and usability, and above all MAX is working to make them ready for the forthcoming exascale hardware architectures.
  • MAX also leverages the AiiDA platform as the basic informatics infrastructure adopted and developed for workflow and data management, preservation and sharing. In this way, MAX is designing and implementing a sustainable approach ready for further use beyond its core codes and field.