CECAM school: Multiscale modelling methods for applications in materials science

Macroscopic effects in complex materials arise from physical phenomena on multiple length (from nano- through micrometer) and time (from femto- through microsecond) scales and therefore properties of such materials can be predicted accurately based on the properties of the underlying building blocks. Advantages of multiscale models are thus often the simpler physical interpretation based on analysis of the sub-models and improved computational scaling, both making the simulation of very large systems feasible. However, the development of methods which efficiently couple multiple scales in materials science is still a challenge, since (i) proper coupling schemes have to be developed which respect the physical and chemical descriptions on the different scales; (ii) boundary conditions for e.g. mechanics, thermodynamics or hydrodynamics have to be respected and (iii) error control and numerical stability has to be guaranteed. In addition to these physical and numerical requirements, proper workflows and event based adaptive solution schemes have to be developed, in order to work on the appropriate resolution scheme. This is why integrative approaches and coordination actions have been initiated recently (see e.g. Max-Planck Initiative "Multiscale Materials Modelling of Condensed Matter", FP7 projects MAPPER and MMM@HPC, CECAM node MM1P “Multiscale Modelling from First Principles”), which bundle the expertise of different groups (quantum chemistry, molecular dynamics, coarse grain models and finite-element analysis) and move forward both the theoretical understanding as well as the practical implementation of a multiscale simulation environment.

This CECAM School is organized by Ivan Kondov (KIT) and Godehard Sutmann (JSC) and will take place at Forschungszentrum Jülich, Jülich Supercomputing Centre.