Petascale quantum simulations of nano systems and biomolecules

这项授予北卡罗来纳州立大学的奖项旨在利用伊利诺伊大学厄巴纳香槟分校正在部署的名为Blue Waters的大型、新的计算资源来促进科学研究。它提供差旅资金，以支持北卡罗来纳州立大学和田纳西诺克斯维尔大学的主要研究人员、Blue Waters项目团队和供应商技术团队之间的技术协调。该奖项旨在将高度优化的量子模拟代码应用于Blue Waters，并将其用于四个具有高度研究兴趣的项目。在纳米电子学中，寻找基于石墨烯的晶体管的最佳构型并获得其性能极限将有助于确定基于石墨烯的电子学的未来方向和目标，这是目前纳米电子学中最活跃的领域。在纳米管领域，确定最适合生长半导体管的催化剂可以极大地增加这种管在传感器和电子应用中的可用性。对纳米管生长的更多把握也将导致基于原位种子生长的含有纳米管的器件的新设计。在生物传感器领域，了解操作原理对于进一步的进展至关重要，这可能导致对DNA损伤的极其灵敏的检测，这对于癌症的早期检测非常重要。在阿尔茨海默病中，评估铜作为潜在促进剂在疾病发病中的作用显然很重要，因为它对疾病预防和潜在的药物开发战略具有影响。除了上述具体的科学项目外，访问该项目针对Blue Waters优化的开源量子模拟工具可能会使其他项目和研究人员受益。这些工具广泛适用于材料科学、纳米电子学、化学和分子生物学等领域的许多项目。这些工具的组件可能会被合并到其他人开发的工具中，或者形成专用应用程序套件的一部分。在这两个当地机构，这个项目将通过让本科生和研究生以及博士后研究员参与前沿计算研究而产生教育影响。将努力确保任职人数不足的群体的成员参加。

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.