Our research is motivated and informed by central questions in Earth and planetary sciences today. They pose specific challenges to materials theory and to computational methodologies. The emergence of novel capabilities is leading to the development of grand-challenge computational projects in the study of these materials. The near future will see the development of projects that:
- have overcome fundamental theoretical difficulties faced today,
- address properties other than those that have been addressed so far, and
- involve simulations that are larger by orders of magnitude than those that are the norm today.
Grand-challenge problems focus on building highly realistic models taking into account all physical and chemical variations in the system (e.g. chemical composition, pressure, temperature, etc.). These studies require massive numbers of computations and generate huge amounts of data that cannot be analyzed by conventional means. Tackling grand-challenge simulations also requires new methods and tools for collaborative inter-laboratory work. These grid-based methods will be used and tested by members of this consortium, their groups, and selected experimental groups that will participate in a pilot project. They will transform later into the managing system of a public virtual facility.