1. National Nanotechnology Infrastructure Network Michael Stopa, Harvard University NNIN Computation Coordinator 2009 NSF Nanoscale Science and Engineering Grantees Conference NSF December 7, 2009 Computation Project 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. 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. CO 2 mixture with ocean water). THEME: QMCE Electronic structure depends crucially on surrounding dielectric medium

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

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

6. GPU computing  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. CDI-NNIN/C GPU Cluster: 9.6 Tflops