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CCS: Institutes: MRI: Background: Introduction

• Introduction
• Scientific Rationale
• HPC Rationale
• Thrust of CCS-MRI
• Resources of CCS
• Next Steps
• Enabling National Science Goals

Introduction

Historically, humanity has defined and advanced itself by mastering new materials. Advances in materials have driven economic, social, and scientific progress and have profoundly shaped our everyday lives. Advanced materials play a crucial, enabling role underlying virtually all technologies. Indeed, the current "Information Age" is built on the twin towers of semiconductor processor and magnetic storage technologies developed over the last forty years. The exponential growth rate in both processing power and storage density has been made possible through control of materials properties at ever smaller length scales, until they now approach the atomic. Our current standard of living has been largely determined by past discoveries of "new" materials and their continued refinement, and our future prosperity, in large part, will depend on the fruits of contemporary research on next generation materials and innovative processing routes. With progressing miniaturization and complexity of devices, research is increasingly focused on nanoscience where nano-scale features in complex environments determine the relevant materials properties.

In nano-scale materials science, where the shortest relevant length scales are approaching the atomic limit and are therefore not straightforwardly accessible to experiment, computational models are particularly important to the advancement of research and development. Although the advent of quantum mechanics opened the door to understanding the fundamental interactions of the atomic constituents of matter, the ability to use that knowledge to design and control materials properties and processing is only just becoming a reality. Until now, the solution of the quantum mechanical equations has been intractable at all but the shortest length and time scales. However, thanks to increasingly powerful computers, materials science is on the verge of a new era where Computational Materials Science (CMS) will complement and - dare we say sometimes even replace - traditional methods of trial-and-error experimentation. Using simulation, it will be possible for scientists to guide advanced materials and device development based on a fundamental understanding of materials properties, how materials form, how they interact in new combinations, and how they can be optimized for better performance.

An optimized non-orthogonal orbital for a carbon nanotube used in nearly O(N) multigrid calculations. The plotting plane is along the surface of the nanotube. Note that although the allowed localization region extends to over 6 Å (shaded in blue), this orbital is largely confined to one carbon-carbon bond. The optimized localized functions have already enabled efficient ab initio calculations of quantum transport in nanotube structures. [J.-L. Fattebert and J. Bernholc, Phys. Rev. B 62, 1713 (2000), M. Buongiorno Nardelli, J.-L. Fattebert, and J. Bernholc, Phys. Rev. B 64, 245423 (2001).]

The purpose of Materials Research Institute within ORNL's Center of Computational Sciences (CCS-MRI) is to pick up on this opportunity, by providing the computational infrastructure to accelerate the discovery of advanced materials and thus drive future technology.

The CCS-MRI will support a new level of sophistication and coordination in computer software engineering and materials and condensed matter model development, by linking predictive modeling and experimental research, as well as applying high-performance computation and new algorithms to solve the most challenging problems of materials science at the nano-scale. Operated as a computational research facility, CCS-MRI is critical to meeting the materials research challenges of the coming decades and to fulfill DOE's mandate to improve materials use in energy technologies as well as to understand and mitigate the environmental impacts of their use.