Petaflops simulation and design of nanoscale materials and devices

纳米级材料和器件的千万亿次模拟和设计

• 批准号: 1615114
• 负责人: Jerzy Bernholc
• 金额: $ 2.92万
• 依托单位: North Carolina State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2016
• 资助国家: 美国
• 起止时间: 2016-05-01 至 2019-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1615114&HistoricalAwards=false
• 关键词: Petaflops; simulation; design; nanoscale; materials

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.

总统的材料基因组计划已经充分认识到模拟的潜力，以帮助设计新材料“两倍的速度和一小部分的成本。“在寻求新的和突破性的性质，nanoscale科学和技术是特别有前途的，因为在nanoscale物质的量子特性表现在意想不到的方式，导致非线性的，新的行为，不能通过简单的外推预测从分子或体积限制。此外，在这些尺度上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，但也必须考虑涉及数千个原子的涌现性质。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进行不同的选择。更重要的是，通过对计算结果的深入分析，可以揭示导致所需材料或器件特性的原子尺度设计原理，从而加快进度并为给定应用进行优化设计。本计画的目标是研究奈米与奈米生物结构的基本性质，并探讨其在生物分子感测器与奈米电子学上的潜在应用。具体而言，该项目将研究（i）基于碳纳米管的纳米电路，可以监测DNA复制并可能实现DNA的高通量电测序，以及（ii）基于碳纳米管的纳米电子和自旋电子器件。该方案旨在将高度优化的量子模拟代码应用于Blue沃茨，并将其用于两个当前非常感兴趣的项目：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学。在DNA测序中，基于DNA序列的电读出的拟议方法将构成重大突破，并导致更快和更便宜的测序。它将允许对大部分人口进行测序，实现真正的个性化医疗，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的纳米级器件的主要候选者。通过系统地研究基于纳米带的电子器件的传输特性，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。获得廉价且广泛可用的DNA测序将彻底改变医疗保健和治疗。计算机设计和发现适当的核苷酸以实现电子DNA测序将导致新技术和新制造。此外，超越摩尔定律的时代是计算机和计算科学家，工程师和公众的极大兴趣。最后，该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，并特别努力确保代表性不足的群体成员的参与，对项目的当地机构产生重大的教育影响。