Petascale Quantum Simulations of Nano Systems and Biomolecules

Jerzy Bernholc, North Carolina State University at Raleigh

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Jerzy Bernholc, Emil Briggs, Shirley Moore, Wenchang Lu, Victor Anisimov, Miroslav Hodak, Bikan Tan, Chengbo Han, Francis Rose, Yan Li, Vivek Ranjan, Rui Dong, Zhongcan Xiao, Bing Zhang, Tongjie Chen, Jiayong Zhang

This project builds on a set of open-source petascale quantum simulation tools being developed via the PetaApps program; these tools enable quantum simulations of unprecedented size in the broad area of nanoscience and nanotechnology. The goals of this project are to radically advance the fundamental understanding of key nanoscale phenomena and processes in the following areas: (i) graphene-based electronics, which will likely form the basis for new generations of ultrafast, ultradense electronic circuitry, (ii) catalytic growth of carbon nanotubes, aiming at discovering the catalysts and conditions that would lead to controlled growth of carbon nanotubes with desired electronic properties, (iii) DNA-based sensor structures for detection of DNA damage, and (iv) metal-induced accelerated onset of Alzheimer’s disease.

2017 Blue Waters Symposium Presentation

Presentation slides (PDF)

2016 Blue Waters Symposium Presentation

Presentation slides (PDF)

2015 Blue Waters Symposium Presentation

2014 Blue Waters Symposium Presentation

Presentation slides (PDF)

http://chips.ncsu.edu/~bernholc/