DOE accelerated strategic computing initiative: challenges and opportunities for predictive materials simulation capabilities

In response to the unprecedented national security challenges derived from the end of nuclear testing, the Defense Programs of the Department of Energy has developed a long-term strategic plan based on a vigorous Science-Based Stockpile Stewardship (SBSS) program. The main objective of the SBSS program is to ensure confidence in the performance, safety, and reliability of the stockpile on the basis of a fundamental science-based approach. A central element of this approach is the development of predictive, full-physics, full-scale computer simulation tools. As a critical component of the SBSS program, the Accelerated Strategic Computing Initiative (ASCI) was established to provide the required advances in computer platforms and to enable predictive, physics-based simulation technologies. Foremost among the key elements needed to develop predictive simulation capabilities, the development of improved physics-based materials models has been universally identified as one of the highest-priority, highest-leverage activity. We indicate some of the materials modeling issues of relevance to stockpile materials and illustrate how the ASCI program will enable the tools necessary to advance the state-of-the-art in the field of computational condensed matter and materials physics.