Mark Lundstrom Birck Nanotechnology Center Network for Computational Nanotechnology Discovery Park, Purdue University West Lafayette, IN From nanoHUB to HUBzero to…? HUBbub 2010, April 13, 2010

2 nanoHUB.org a major, international resource for nanotechnology enabled by a unique technology platform for simulation, learning, and collaboration  1994

3 thanks Gerhard Klimeck (Director, NCN) Michael McLennan (Chief Architect, HUBzero) George Adams (Associate Director for Programs, NCN) Gerry McCartney (CIO, Purdue University) Rajinder Khosla, Lynn Preston, Mike Roco Jim Bottum and Sebastien Goasguen, (Clemson), Krishna Madhavan (Purdue), José A.B. Fortes (U of Florida), Nirav Kapadia (Unisys)

4 molecular beam epitaxy ities/132/photo Nirav Kapadia, Purdue University AT&T grant

5 online simulation with PUNCH CNTbands 1994 AT&T grant 2002 NCN >7M hits ( )

6 “online simulation and more…” Supriyo Datta “Concepts in Quantum Transport” “From Atom to Transistor” “Fundamentals of Nanoelectronics” “Electronics from the Bottom Up” 15,511 nanoHUB users last year “datta” is the most popular search term on nanoHUB

7 on computing “The purpose of computing is insight, not numbers.” R.W. Hamming (in the introduction to his book, Introduction to Applied Numerical Analysis, “In this book Hamming taught that tailoring a numerical method to fit a physical problem, rather than blindly using a generic “all-purpose” routine, could provide insight into the problem by underlining its peculiarities.” R.W. Hamming

8 online simulation with Rappture Rapid Application Infrastructure (rappture.org) Maxwell’s Daemon middleware Nanoviz visualization CNTbands

9 online simulation with nanoMOS 1494 users, 17,597 simulations, 90 citations

10 the NEGF method ≈ 50 tutorials, courses, theses, papers, codes, etc.

11 the diffusion of knowledge Bell Labs Transistor Workshops (1950’s) SEEC R.B. Adler, et al., Shockley (1939) Shockley (1951) transistor (1948)

12 Alejandro Strachan: MD simulation Prof. Alejandro Strachan nanoMATERIALS Simulation Toolkit 1390 users, 9889 simulations nanoMATERIALS SeqQuest DFT + courses, tutorials, seminars…

13 Arvind Raman: Scanning Probe Microscopy Arvind Raman * J. Melcher, S. Hu, A. Raman, “VEDA – a web based virtual environment for dynamic Atomic Force Microscopy”, Invited article – Review of Scientific Instruments, June In addition to scientists and students worldwide, VEDA is being used by all major US AFM companies such as Veeco, Agilent, and Asylum for both training and research.

14 Vlad Shalaev 13,462 viewers V.M. Shalaev Robert and Anne Burnett Professor 2010 Max Born Award

15 Gerhard Klimeck: nanoelectronic devices Gerhard Klimeck ECE, Purdue Director, NCN Bandstructure Lab: most popular tool on nanoHUB.org 2942 users, 42,303 simulations, 27 citations

16 nanoHUB.org the team technology platform contributors and users  1994

17 nanoHUB.org faculty and research students collaboration dissemination impact visibility … user community content useability social networking community …

the future PUNCH (1994) NCN (2002) NCN (2012) lean infrastructure critical infrastructure addressing the needs of faculty, groups, centers network of nanoHUBs? CI development? coordination? addressing the needs of the community high QoS professional content well supported expensive

19 e-science Distributed Computing VIEWPOINT Service-Oriented Science Ian Foster New information architectures enable new approaches to publishing and Accessing valuable data and programs… as services….. Thus, tools formerly accessible only to the specialist can be made available to all;…Such service-oriented approaches to science are already being applied successfully, in some cases at substantial scales…. 6 MAY 2005 VOL 308 SCIENCE

20 shared research tools and services…. Birck Nanotechnology Center, Purdue University Courtesy HDR Architecture, Inc./Steve Hall © Hedrich Blessing

21 where is this heading? Research: “The conduct of science and engineering is changing and evolving. This is due, in large part, to the expansion of networked cyberinfrastructure.” --NSF Strategic Plan Education: “What we are seeing is the early emergence of a meta-university - a transcendent, accessible, empowering, dynamic, communally-constructed, framework of open materials and platforms on which much of higher education worldwide can be constructed or enhanced.” --Charles M. Vest, President Emeritus of MIT

HUBbub 2010 PUNCH (1994) NCN (2002) nanoHUB