1. Gerhard Klimeck nanoHUB a fully operational science gateway and virtual organization Gerhard Klimeck, Michael McLennan Purdue University Network for Computational Nanotechnology TeraGrid ’07, Madison, Wisconsin, June 4, 2007

2. Gerhard Klimeck CNTbands 2.0 online simulation tutorials and seminars research seminars learning modules online courses and more…

3. Gerhard Klimeck Overcoming barriers to quantum mechanics simulations in physics, chemistry, biology, and materials to migrate nano-science to nano-technology. NCN: Develop & Deploy Methods, Tools and Training atomistic => mesoscopic => systems Impact on Research Impact on Education Open, Available, Usable by real users Algorithms, Computing, Middleware, Service Network for Computational Nanotechnology NCN - nanoHUB

4. Gerhard Klimeck Algorithms, Computing, Middleware, Service NCN: Develop & Deploy Methods, Tools and Training atomistic => mesoscopic => systems Impact on Research Impact on Education all orbitals 21 million atom (78nm) 3 electronic structure NSF Teragrid NEMO 3-D at SC05, SC06, TG06 Education Programs >130 educators 637 users Open, Available, Usable by real users >24,000 total users 9% of all US.edu domains! >5,500 sim users >220,000 sims An NCN Example: NEMO 3-D - Nanoelectronic Modeling

5. Gerhard Klimeck nanoHUB has a global following! 50% in the US

6. Gerhard Klimeck PN junction lab Educational

7. Gerhard Klimeck PN junction lab Easy Execution

8. Gerhard Klimeck PN junction lab change input variables

9. Gerhard Klimeck PN junction lab accumulate results

10. Gerhard Klimeck PN junction lab compare results

11. Gerhard Klimeck PN junction lab interactively explore - zoom in

12. Gerhard Klimeck PN junction lab download data

13. Gerhard Klimeck PN junction lab download data - without being a UNIX geek

14. Gerhard Klimeck PN junction lab run PADRE - without being an expert!

15. Gerhard Klimeck Padre - industrial strength device simulation be an expert user

16. Gerhard Klimeck Padre - industrial strength device simulation visualize data without being a UNIX guru

17. Gerhard Klimeck

23. nanowire Usage Statistics Released May 19, 2006 544 Users 5,093 Simulations

24. The software and your support have proven to be effective tools in stimulating the interest of these students in these nanoelectronics topics and in enabling them to investigate and learn about the new physics that these materials and devices entail. In the case of the doctoral student, his work utilizing the software has already resulted in a conference paper presented at the IEEE Nano 06 Conference in July 2006 and submission of a journal paper with other papers likely to follow. Kenneth P. Roenker Prof. of Electrical and Computer Engr. University of Cincinnati nanowire FETToy CNTbands MOSFET

25. By comparing the experimentally obtained DOS with the simulated ones which I obtain using the CNTbands tool, I have been able to determine the chirality of the CNTs I have been probing experimentally. I indeed use the CNTbands tool very frequently and I am considered to be among the top users of such a tool – an indication of how important it is in my research. Noureddine Tayebi Department of Electrical and Computer Engineering Beckman Institute for Advanced Science and Technology University of Illinois, Urbana-Champaign CNTbands An EXPERIMENTALIST !!!!

26. Publications and Citations Search engine results: »IEEE Xplore 15(8 non-NCN, 7 NCN affiliated) »Inspec / Engineering Village4 (3 of them were also found by IEEE) »Web of Sciencezero »Google Scholar151 (51 non-NCN, 100 NCN affiliated) Example Google-Scholar “nanoHUB” results: 1.Strengthening Nanoscience Education through Multidisciplinary Collaborations RM Cosby - mrs.org... …software development for the Purdue NanoHub, a web...Strengthening Nanoscience Education through Multidisciplinary Collaborations 2.Grid Portal Architectures for Scientific Applications MP Thomas, J Burruss, L Cinquini, G Fox, D Gannon, … - Journal of Physics: Conference Series, 2005 - iop.org... Lattice QCD [3]), astronomy (NVO [4]), physics (Fusion Grid [5], PPDG [6], Cactus [7]), medical/biology (BIRN) [8], nanotechnology ( nanoHUB [9]), geophysicsGrid Portal Architectures for Scientific Applications 3.Accurate treatment of interface roughness in nanoscale DG MOSFETs using non-equilibrium Green's J Fonseca, S Kaya - Solid State Electronics, 2004 -... We would like to thank Nanohub 4.Exploiting multiple functionality for nano-scale reconfigurable systems P Beckett - Proc. 10th Reconfigurable Architectures Workshop, RAW2003, 2003 All simulations were run on the NanoHub at Purdue –http:// nanohub.purdue.eduExploiting multiple functionality for nano-scale reconfigurable systems 5.MATERIALS SCIENCE: Enhanced: Toward Devices Powered by Biomolecular Motors H Hess - 2006 - sciencemag.org... Introduction to Nanofluidics A learning module made available by nanoHUB.org, an interactive online resource for nanotechnology research and education.MATERIALS SCIENCE: Enhanced: Toward Devices Powered by Biomolecular Motors

27. nanoHUB… in publications nanoHUB alongside commercial apps TCAD simulations using SCHRED [15] or ISE, …., were used to support our analysis and compute the inversion carrier profiles in the devices. Effect of channel positioning on the 1∕ f noise in silicon-on- insulator metal-oxide-semiconductor M von Haartman, M Oestling - Journal of Applied Physics, 2007 - link.aip.org... Schred 378 users Schred downloads Rappture version Jan 06 Google scholar: “nanohub Schred” finds 30 citations

28. … Even the nanoHUB is useful from the aspect of the education. For the graduate course “Noise and Fluctuations” I have delivered in this semester, the class students have worked out their own homeworks/reports on the microscopic fluctuations explored using the Schred and SDemon. Ming-Jer Chen Prof. of Electronics Engineering National Chiao-Tung University Hsinchu, Taiwan Schred 378 users Demons 147 users

29. Gerhard Klimeck Annual nanoHUB Usage is Exploding Simulation users with at least one simulation > 5,474 users > 200,000 simulations (April. 2007) Interactive simulations introduced in April 2005 => 5x increase Total users = Simulation users + an IP with >15 minute session time > 22,523 users > 3 hrs avg session time / user Interactive presentations introduced in August 2003 => 22x increase technology change!

30. Cyberinfrastructure

31. Web-enabling Tools Web Developer Vendor Scientist

32. Maxwell’s Daemon Physical Machine Virtual Machine System Architecture Content Database Rendering Farm nanoHUB cluster Violin nanowire job 1011 0101 1001

33. Rappture Toolkit Scientist Created by NCN in Nov 2004 Open Source Create standard desktop apps Works with your favorite programming language Rappture =

34. Over 50 tools online! 50 more in the pipeline

35. Gerhard Klimeck Science Gateways cyberinfrastructure, more users Evolution of Scientific Computing Scientific & HPC Computing few users with specialized knowledge 1100110 1110100 1011100 portals 1100110 1110100 1011100 >22,523 total users (E – H)G = I

36. Gerhard Klimeck nanoHUB in 2012 Cyber Communities ecosystem, users support each other 1100110 1110100 1011100 portals 1100110 1110100 1011100 Science Gateways cyberinfrastructure, more users Scientific & HPC Computing few users with specialized knowledge

37. Gerhard Klimeck nanoHUB essential data and plan for procreation Disciplines: Nano-(electronics, mechanics, bio) Mostly computation, some data History 1994: PUNCH - 1000 users funded by AT&T foundation, NSF-CRCD 2002: NCN, funded by NSF ‘05 In-VIGO, ‘06 In-VIGO-L, ’07 Maxwell 2005: Rappture Current (5yr Goal) User Numbers: >5,000 (>25,000) simulation users >23,000 (>100,000) total users Computational requirements: Most users: rapid ‘what if’ questions => moderate CPU load Heavy users – TBD, some million SUs Goals: Simulation before building Serve a population underserved by modeling and simulation: »Experimentalists / Educators / students »Experts in related / other fields »Enable HPC simulation for masses Metrics: Change mode of operation Citations, quotes, user/usage numbers Costs for Cyberinfrastructure: Past development ~$4-5M xxxHUB in a box (empty) - $75k to deploy (begun process with “friendly” developers) On-going operation: 1-3 FTE Content generation – no ceiling in $$$ Open source for additional development Immediate needs for new features: $3-5M »Data, visualization, more workflow