Employing the UNICORE grid middleware we pursued the concept of service-oriented architecturein order to adequately address challenges in multiscale materials modelling, in particularreusable application interfaces and automated workflows, robust infrastructure for data exchangebetween workflow components, and software licensing authorization. GridBeans wereused to create application interfaces with a graphical user interface for use in the UNICORErich client and to include them into different workflows. In this contribution we will discuss thefunctionalities of the developed tools at the example of multiscale modelling of an organic lightemitting diode (OLED). The employed model requires treatment on different size scales usingdifferent program codes—for quantum mechanics, molecular mechanics, kinetic Monte Carlo(coarse-grained method) and for finite element analysis (continuous method).
UNICORE-Based Integrated Application Services for Multiscale Materials Modeling
I. Kondov, R. Maul, S. Bozic, V. Meded, and W. Wenzel
UNICORE Summit 2011 Proceedings, in IAS Series, Vol. 9, pp. 1-10, FZJ ZB Verlag