Petaflops simulation and design of nanoscale materials and devices

North Carolina State University, Raleigh NC

Investigators

Abstract

The President's Materials Genome initiative has amply recognized the potential of simulation for helping to design new materials "twice as fast and at a fraction of the cost." In the quest for novel and breakthrough properties, nanoscale science and technology is particularly promising, because at the nanoscale the quantum properties of matter manifest themselves in unexpected ways, leading to non-linear, novel behavior that cannot be predicted by simple extrapolation from either the molecular or the bulk limits. Furthermore, experiments are 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. Advanced simulations can supplant much of the tedious experimentation, allowing researchers to step through different options in the experimental design space. More importantly, the atomic-scale design principles leading to the desired materials or device characteristics can be uncovered through in-depth analysis of computational results, leading to accelerated progress and optimal design for a given application. The goal of this project is to investigate fundamental properties of nano and nano-bio structures with potential applications in biomolecular sensors and nano-scale electronics for beyond-Moore's-law era. Specifically, the project will investigate (i) carbon nanotube-based nanocircuits that can monitor DNA 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 ambitious and potentially transformative. This proposal aims to apply highly optimized quantum simulation codes to Blue Waters and to use them in two projects of high current interest: electrical detection of DNA sequence and nanoribbon-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 breakthrough and result in much faster and cheaper sequencing. It would allow for sequencing of a large fraction of population, enable truly personalized medicine and lead to thorough mapping and understanding of genetic diseases. Additionally, graphene and graphene nanoribbons are major candidates for future nanoscale devices for beyond-Moore's-law era. By systematically investigating the transport properties of nanoribbon-based electronic devices, the project will allow us to understand device 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 DNA sequencing would lead to new technologies and new manufacturing. Furthermore, the beyond Moore's law era is of great interest to computer and computational scientists, engineers and the general public. Finally, the project will have significant educational impact to the project's local institution by involving undergraduate and graduate students, as well as postdoctoral fellows, in leading-edge computational research, with special effort being made to ensure participation of members of underrepresented groups.