Petaflops simulation and design of nanoscale materials and devices

Jerzy Bernholc, North Carolina State University at Raleigh

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Jerzy Bernholc, Emil Briggs, Wenchang Lu, Victor Anisimov, Miroslav Hodak, Yan Li, Rui Dong, Zhongcan Xiao, Bing Zhang, Jiayong Zhang, Hancheng Qin, Jiale Chen

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.