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Building a Collaborative Framework for Nanoscale Simulations

Joint NNIN/NCN Fall Workshop Schedule

 

Sunday, November 14th, 2010

Afternoon Session

Location: 340 Duffield Hall - Cantilever Room

11:00 - 12:00 Registration and Continental Brunch (Coffee, Juices, Bagels, Scones, etc)

Location: 318 Phillips Hall Computer Lab [Please note location change!]

12:00 – 1:45 PM Abinit Tutorial - Matthieu Verstraete (University of Liege, Belgium))

1:45-2:15 Break – See map for College Town Bagels, Starbucks, and more in nearby Collegetown.

2:15 – 4:00 PM ASE Tutorial – Karsten Jacobsen Technical University of Denmark

4:00-5:45 PM Qbox Tutorial – Francois Gygi University of California at Davis [Tutorial Presentation]

6:00-7:00 PMOpenBabel and Avogardo – Geoffrey Hutchinson University of Pittsburgh

 

Monday, November 15th, 2010

Morning Session

(Session Chair: Derek Stewart, Cornell)

Location: ILR Conference Center 4th Floor

7:45 AM – 8:15 AM Registration and Continental Breakfast

8:15 AM – 8:30 AM Opening Remarks From Black Box to Glass Clock Derek Stewart, Cornell University; Gerhard Klimeck Purdue University [Video on CNF MediaSite]

8:30 AM – 9:20 AM The Computational Materials Repository and new electronic functionals Karsten Jacobsen Technical University of Denmark [Presentation] [Video on CNF MediaSite]

9:20 AM -10:10 AM Distributed science and development: the ETSF and all its little packages Matthieu Verstraete University of Liege, Belgium [Presentation] [Video on CNF MediaSite]

10:10-10:30 Coffee Break

10:30-11:00 Octopus: a package for simulation of electronic dynamics Xavier Andrade Harvard University [Presentation] [Video on CNF MediaSite]

11:00 AM – 12:00 PM New Tools for the Verification and Validation of Electronic Structure Computations Francois Gygi University of California at Davis [Presentation] [Video on CNF MediaSite]

12:00-1:00 Lunch (ILR Conference Center 4th Floor)

1:10 Cornell Chimes Concert – McGraw Tower (Dress Warm)

Afternoon Session

(Session Chair: Richard Hennig, Cornell)

Location: ILR Conference Center 4th Floor

2:00 PM -2:45 PM Designing Codes with Coupling and Multi-scale in Mind Steve Plimpton Sandia National Laboratories [Presentation] [Video on CNF MediaSite]

2:45 – 3:15 PM Knowlegebase of Interatomic Models (OpenKIM.org) Jim Sethna Cornell University [Presentation] [Video on CNF MediaSite]

3:15- 3:50 PM Configuration Space: A final frontier of nano-scale simulations: Derek Warner Cornell University [Presentation] [Video on CNF MediaSite]

3:50-4:00 Coffee Break

4:00-5:00 Modeling on the Nanoscale: Bridging Multiple Techniques: Geoffrey Hutchinson (University of Pittsburgh) [Presentation] [Video on CNF MediaSite]

5:30-7:00 Evening Reception and Hors d’oeuvres - Taylor Room, Statler Hotel

 

Tuesday, November 15th, 2010

Morning Session

(Session Chair : Blanka Magyari-Kope, Stanford University)

Location: ILR Conference Center 4th Floor

7:40 - 8:00 AM  Continental Breakfast

8:00 – 8:50 AM nanoHUB.org: Sociology and Cybertechnology to enable Multidisciplinary Research and Education for over 150,000 Annual Users Gerhard Klimeck Purdue University [Video on CNF MediaSite]

8:50 AM – 9:20 AM Developing a Virtual Vault for Nanoscience Derek Stewart Cornell Nanoscale Facility, Cornell University [Presentation] [Video on CNF MediaSite]

9:20 AM – 9:50 AM Cyberinfrastructure: Binding of computational science and high performance computing Julian Velev Institute for Functional Nanomaterials, University of Puerto Rico [Presentation]

9:50 AM -10:00 AM Coffee Break

10:00 AM – 10:30 PM Identification of Areas for Greater Collaboration (Moderator: Derek Stewart)

10:30 – 11:00 PM Break-out Sessions with targeted groups

11:00 – 11:30 PM Discussion on Building a Targeted Plan for the Future

11:30 - 12:00 PM Synopsis of Roundtable Discussions - outlines for a possible roadmap

12:00 -1:00 Lunch (ILR Conference Center 4th Floor)

Afternoon Session

(Session Chair : TBD)

1:00-1:30 Building a Database for EAM Potentials Howard Sheng George Mason University [Presentation]

1:30-2:00 ReaxFF: methodology and applications to nanoscale simulations of combustion, catalysis, and material failure Adri Van Duin Penn State University [Presentation]

2:00 – 3:00 [Tentative] nanoHUB tutorial - education and research material for nano-devices and nano-materials – Gerhard Klimeck Purdue University

3:00 – 3:30 Concluding Remarks



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