Petaflops simulation and design of nanoscale materials and devices

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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.