This thesis provides a design and development of a software architecture and programming framework that enables domain-oriented scientific investigations to be more easily developed and productively applied. The key research concept is the representation and automation of scientific studies by capturing common methods for experimentation, analysis and evaluation used in simulation science. Such methods include parameter studies, optimization, uncertainty analysis, and sensitiv·ity analys·is. While the framework provides a generic way to conduct investigation on an arbitrary simulation, its intended use is to be extended to develop a domain computational environment. The framework hides the access to distributed system resources and the multithreaded execution. A prototype of such a framework called ODESSI (Open Domain-oriented Environment for Simulation-based Scientific Investigation, pronounced odyssey) is developed and evaluated on realistic problems in human neuroscience and computational chemistry domains.

ODESSI was inspired by our domain problems encountered in the computational modeling of human head electromagnetic for conductivity analysis and source localization. In this thesis we provide tools and methods to solve state of the m-t problems in head modeling. In particular, we developed an efficient and robust HPC solver for the forward problem and a generic robust HPC solver for bElT (bounded Electrical Impedance Tomography) inverse problem to estimate the head tissue conductivities. Also we formulated a method to include skull inhomogeneity and other skull variation in the head model based on information obtained from experimental studies.

ODESSI as a framework is used to demonstrate the research ideas in this neuroscience domain and the domain investigations results are discussed in this thesis. ODESSI supports both the processing of investigation activities as well as manage its evolving record of information, results, and provenance.