Petascale quantum simulations of nano systems and biomolecules

点击翻译按钮获取中文摘要

This award to North Carolina State University facilitates scientific research using the large, new, computational resource named Blue Waters being deployed at the University of Illinois in Urbana Champaign. It provides travel funds to support technical coordination between the principal investigators at both North Carolina State University and University of Tennessee Knoxville, the Blue Waters project team and the vendor technical team.This award aims to apply highly optimized quantum simulation codes to Blue Waters and to use them in four projects of high research interest. In nano electronics, finding the optimal configurations of graphene-based transistors and obtaining its performance limits will help define future directions and goals of graphene-based electronics, which is by far the most active area of nano electronics at present. In the nanotubes area, determining the most suitable catalysts for the growth of semiconducting tubes could greatly increase the availability of such tubes for sensor and electronics applications. The much increased grasp of nanotube growth would also result in novel designs of nanotube-containing devices based on seeded growth in situ. In the biosensor area, understanding the principles of operations is critical for further progress, which may result in extremely sensitive detection of DNA damage, important for early detection of cancer. In Alzheimer disease, evaluation of the role of copper as a potential accelerating agent in the onset of the disease is clearly important, given its implications for disease prevention and potential strategies for drug development. In addition to the specific scientific projects described above, access to the project's open-source quantum simulation tools optimized for Blue Waters may benefit other projects and researchers. These tools are broadly applicable to many projects in materials science, nano electronics, chemistry and molecular biology. Components of these tools will likely be incorporated into tools developed by others, or form parts of specialized application suites. At the two local institutions, this project will have educational impact by involving undergraduate and graduate students, as well as postdoctoral fellows, in leading-edge computational research. Effort will be made to ensure participation of members of underrepresented groups.