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Abstract

The possibility to build a material from its constituents, the atomic cores and electrons, on a computer at finite temperatures inspires the imagination of materials scientists from academic research as well as from industry.
In a hierarchical approach information from the electronic and atomistic scale can be transformed to defect structures on a mesoscopic scale, the knowledge of which is crucial for advanced materials descriptions on the macroscopic scale. An alternative approach, and even more ambitious, is the concurrent multiscale method which aims on representing multiple scales in one calculation. A well known application is propagation of a crack tip where the mechanical load on a work piece is transferred by seamless combinations of materials models down to the atomic bonds. The reason to formulate these hierarchies and combinations of models is obviously the impossibility to represent the whole work piece by atoms in today’s (and tomorrows) computers. The talk will
review the state of the art of modern multi- scale materials simulation and highlights new developments from the author's own research.