Requirements, challenges, and approaches for frameworks relevant for the field of MNDS have been examined in detail. A discussion has been based on an extensive analysis of the available software tools with an additional focus on CSE. Fundamental methods and tools have been introduced followed by a detailed presentation of three different framework concepts. The device simulation framework ViennaMini developed in the course of this work has been introduced, providing a flexible simulation platform to compute the characteristics of a semiconductor device. Also, the developed component execution framework ViennaX has been discussed, allowing to separate functionality into reusable components and execute them - among others - on large-scale computing clusters. The component approach has been extended in the context of an interactive simulation framework to ViennaMOS augmenting the components with GUIs. The feasibility of the individual frameworks has been underlined by application examples.