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CCS: Institutes: MRI: Background: Thrust of CCS-MRI

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

Thrust of CCS-MRI

The ultimate goal in the development of CCS-MRI is to provide access to a software infrastructure, dedicated HPC resources, and necessary support to enable the CMS community to solve its most challenging problems. More specifically the goals of CCS-MRI will be to:

1. Directly support selected research projects that are considered key to future development of CMS in general and computational nano-science in particular.



2. Maintain close collaborations between computational materials scientists, computer scientists, and applied mathematicians so that methods, algorithms, and HPC resources used in CMS are all highly optimized.


3. Reduce the learning curve for scientist new to CMS such that they can use CMS for their research and thereby promote scientific discovery.


4. Act as a national center of excellence for computational materials science that is open to the participation of the whole CMS community.

A natural consequence of the diversity discussed in the previous sections is that the CMS community is generally organized around relatively small teams working on individual topics and fabricating their own individualized computer codes. Combined with a widespread use of rather archaic design and programming methods this leads to applications that are almost certainly incompatible among each other and most certainly difficult to adapt to new computer architectures. Furthermore, it is common for several different codes that solve the same problem to have evolved over the years. Thus, a traditional HPC-center, which provides the service of porting codes to its supercomputers, will revolve around the following tasks: (1) helping new users port their code to the centers computers; (2) whenever a new generation of supercomputers appears, helping users to port their existing codes to the new architecture. The obvious inefficiency of this process is compounded when one considers that multiple codes, that solve the same problem, are maintained simultaneously. Thus, a major payoff of the CCS-MRI will be the reduction in redundancy of code development and code maintenance, and maximization of efficiency for the users. Properly executed, the CCS-MRI will also result in software with optimal performance on available HPC resources.

Reducing redundancy in CMS development and streamlining the research around key areas of computational nano-science will accelerate the discovery process in material science. Combining the intellectual resources of computational materials scientists, computer scientist, and applied mathematicians, will open the doors to new solutions and research areas.

Improving the quality, flexibility, and accessibility of CMS software and methods, will allow non-experts to apply CMS in their research and thus will broaden the impact of CMS and HPC in science.

BDT binds to Au through the terminal S atom that is linked to C of the benezene ring Density shifts are largest within the benezene structure, with increases in the C-C bonds and on the H sites, with most charge deficit occurring in intermediate volume. The C-Ss -bond and S-Au p -bond appear as somewhat less intense green-shifted structures