Petaflops simulation and design of nanoscale materials and devices

总统的材料基因组计划充分认识到模拟的潜力，它有助于“以两倍的速度和一小部分的成本”设计新材料。在寻找新颖和突破性特性的过程中，纳米尺度的科学和技术特别有前途，因为在纳米尺度上，物质的量子特性以意想不到的方式表现出来，导致非线性的、新颖的行为，这些行为不能通过简单的外推来预测，无论是从分子还是体积限制。此外，在这种尺度下进行实验是非常困难的，因为它们需要原子或接近原子的分辨率，而且还必须考虑到涉及数千个原子的涌现特性。先进的模拟可以取代许多繁琐的实验，使研究人员能够在实验设计空间中逐步完成不同的选择。更重要的是，通过对计算结果的深入分析，可以发现导致所需材料或器件特性的原子尺度设计原则，从而加速了给定应用的进展和优化设计。该项目的目标是研究纳米和纳米生物结构的基本特性，这些结构在生物分子传感器和超越摩尔定律的纳米级电子学方面具有潜在的应用。具体来说，该项目将研究(i)基于碳纳米管的纳米电路，它可以监控DNA复制并可能实现高通量DNA电测序，以及（ii）用于纳米级电子和自旋电子学的基于碳纳米带的设备。拟议中的模拟是雄心勃勃的，具有潜在的变革性。该提案旨在将高度优化的量子模拟代码应用于蓝水，并将其用于两个高电流兴趣项目：DNA序列的电检测和超越摩尔定律时代的基于纳米带的电子技术。在DNA测序中，基于DNA序列电读出的方法将构成一个重大突破，并导致更快、更便宜的测序。它将允许对大部分人口进行测序，使真正的个性化医疗成为可能，并导致对遗传疾病的彻底测绘和理解。此外，石墨烯和石墨烯纳米带是未来超越摩尔定律时代纳米级器件的主要候选材料。通过系统地研究基于纳米带的电子器件的输运特性，该项目将使我们能够在量子水平上理解器件的性能，并有助于设计新一代晶体管。廉价和广泛的DNA测序将彻底改变医疗保健和治疗。计算设计和发现合适的核苷酸以实现电子dna测序将导致新技术和新制造。此外，超越摩尔定律时代引起了计算机和计算科学家、工程师和普通公众的极大兴趣。最后，该项目将对项目所在的当地机构产生重大的教育影响，涉及本科生、研究生以及博士后，进行前沿的计算研究，并特别努力确保代表性不足的群体成员的参与。

The President's Materials Genome initiative has amply recognizedthe potential of simulation for helping to design new materials "twice as fast and at a fractionof the cost." In the quest for novel and breakthrough properties, nanoscale science and technologyis particularly promising, because at the nanoscale the quantum properties of matter manifestthemselves in unexpected ways, leading to non-linear, novel behavior that cannot be predictedby simple extrapolation from either the molecular or the bulk limits. Furthermore, experimentsare very difficult at these scales, since they require atomic or nearly-atomic resolution,yet must also account for the emergent properties that involve thousands of atoms. Advancedsimulations can supplant much of the tedious experimentation, allowing researchers to step throughdifferent options in the experimental design space. More importantly, the atomic-scale design principlesleading to the desired materials or device characteristics can be uncovered through in-depthanalysis of computational results, leading to accelerated progress and optimal design fora given application. The goal of this project is to investigate fundamental properties of nano and nano-bio structureswith potential applications in biomolecular sensors and nano-scale electronics for beyond-Moore's-lawera. Specifically, the project will investigate (i) carbon nanotube-based nanocircuits that can monitorDNA replication and potentially enable high-throughput electrical sequencing of DNA, and (ii)carbon-nanoribbon-based devices for nanoscale electronics and spintronics. The proposed simulations are ambitiousand potentially transformative.This proposal aims to apply highly optimized quantum simulation codes to Blue Waters and touse them in two projects of high current interest: electrical detection of DNA sequence andnanoribbon-based electronics for beyond-Moore's-law era. In DNA sequencing, the proposed methodology based on electrical readout of the DNA sequence would constitute a major breakthroughand result in much faster and cheaper sequencing. It would allow for sequencing of a largefraction of population, enable truly personalized medicine and lead to thorough mapping andunderstanding of genetic diseases. Additionally, graphene and graphene nanoribbons are major candidatesfor future nanoscale devices for beyond-Moore's-law era. By systematically investigating thetransport properties of nanoribbon-based electronic devices, the project will allow us to understanddevice performance at a quantum level and help to design the new generation of transistors.Access to cheap and broadly available DNA sequencing would revolutionize health-care and treatment.The computational design and discovery of appropriate nucleotides to enable electrical DNAsequencing would lead to new technologies and new manufacturing. Furthermore, the beyondMoore's law era is of great interest to computer and computational scientists, engineers andthe general public. Finally, the project will have significant educational impact to the project's local institutionby involving undergraduate and graduate students, as well as postdoctoral fellows,in leading-edge computational research, with special effort being made to ensure participationof members of underrepresented groups.