Multiscale materials modelling on high performance computer architectures

Activity Code: INFRA-2010-1.2.2
Coordinator: Karlsruhe Institute of Technology (KIT)



With the accelerating materials development cycles, the development of simulation approaches for predictive, de-novo characterization and optimization of materials and device properties emerges as a grand challenge to European R&D. A unified multi-disciplinary approach towards the deployment of models, tools, algorithms and simulation and visualization techniques is required to transform isolated solutions for specific problems into comprehensive, industry-ready platforms, which are capable of predicting the properties of complex materials on the basis of their constitutive elements. While many techniques exist to address the specific questions, a lack of integration of the existing methods into readily available multi-scale modelling platforms has to date limited the impact of materials-modelling techniques in materials design. In this project we will develop an integrated e-infrastructure for multi-scale materials modelling (MMM@HPC), where expert groups unite with computational resource providers to deliver an integrated infrastructure for multi-scale materials modelling. MMM@HPC will be an open platform to integrate of existing software modules into customizable, high performance protocols and workflows. We will provide the European research community with a leading edge software infrastructure to exploit the highest quality software and computational resources; enabling Europe to address the emerging grand challenges in materials science and engineering. MMM@HPC will strengthen Europe's international role as software provider and nucleate a unified community of computational scientists to address emerging computing needs of the research community with a very efficient, evolving research tool. The project will demonstrate a direct impact towards solving visible European R&D challenges in the areas of energy storage (Li ion batteries), energy conversion (organic light emitting diodes), carbon based devices for electronics and polymer based electronics.


Project Details:

Start Date: 01.10.2010
End Date: 30.09.2013
EU Contribution: 2.98 Mio. Euro 
Total Costs: 4.42 Mio. Euro
Funding Scheme: CP-CSA-Infra
Contact Person: Natascha Wallburg, natascha.wallburg(at)



  • Karlsruhe Institute of Technology (KIT), Germany
  • Korea Institute of Science and Technology, Republic of Korea
  • University of Patras, GreeceSony Deutschland GmbH, Germany
  • Nokia OYJ, FinlandCommissariat à l'Energie Atomique et aux Energies Alternatives, France
  • Université de Mons, Belgium
  • Consorzio Interuniversitario Cineca, Italy
  • CSC-Tieteen Tietotekniikan Keskus Oy, Finland
  • Science and Technology Facilities Council, United Kingdom