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Advances in Nanoscale Science: NNIN Computation Insights from the 2009 NSF Conference

The 2009 NSF Nanoscale Science and Engineering Grantees Conference featured cutting-edge discussions on the National Nanotechnology Infrastructure Network (NNIN) led by Michael Stopa, the Computation Coordinator from Harvard University. Key topics included nano-simulation advancements, high-performance computing breakthroughs, and interdisciplinary applications in nanoelectronics, nanoenergy, nano-chemistry, nano-bio, nano-neuro, and nano-climatology. The conference highlighted the transition from traditional supercomputers to GPU computing, emphasizing CUDA technology and distributed computing for enhanced performance in nanoscale research.

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Advances in Nanoscale Science: NNIN Computation Insights from the 2009 NSF Conference

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  1. 2009 NSF Nanoscale Science and Engineering Grantees Conference NSF December 7, 2009 National Nanotechnology Infrastructure Network Computation Project Michael Stopa, Harvard University NNIN Computation Coordinator Nano by Numbers

  2. 1. What is NNIN and what do we do ? 2. Topics at the cutting edge of nano-simulation. 3. Advances in high performance computing. Mesoscopic physics: no disorder averaging Nanoscale physics: not single atom & not N∞

  3. THEME: QMCE 1. nanoelectronics – the end of Moore’s law. 2. nanoenergy – applying principles from photosynthesis to photovoltaic materials 3. nano-chemistry – from solvation to chemical sensors. 4. nano-bio – nanoparticles for markers and detection. 5. nano-neuro – dynamics of synapse function 6. nano-climatology – calculation of rates for climate models (e.g. CO2 mixture with ocean water). Electronic structure depends crucially on surrounding dielectric medium

  4. QM/CE Quantum Mechanics Complex Environment: SETE - Octopus Benzene anion HOMO Univ. Basque

  5. High performance computation (move away from supercomputers ?) 1. GPU – CUDA from Nvidia 2. distributed computing (screensaver project)

  6. GPU computing CDI-NNIN/C GPU Cluster: 9.6 Tflops • Single quad-core Xeon ‘Harpertown’ processors at 3 GHz • 16 GB of EEC DDR2 800 RAM • Two Tesla C1060 GPUs (each with 4GB of RAM) • (total of 24 nodes/motherboards, 96 cores, 192 GB RAM, 48 S1070 cards). • QLogic 24-Port 9024 DDR InfiniBand networking between the nodes.

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