Building a Collaborative Framework for Nanoscale Simulations

2010 Joint NNIN/C & NCN Fall Workshop

November 14-16, 2010

Cornell University, Ithaca, NY

Overview

An International Roadmap for Collaboration in Nanoscale Simulations

Nanoscience relies on intensive atomistic simulations that generate copious amounts of data.  Since various ab-initio and empirical approaches exist in the field, there is a growing need to develop a common collaborative framework to provide meaningful comparisons between calculations and to also provide a set of robust technical components and results to help the next generation of researchers.

This workshop brings together leading figures in the fields of materials and nanoscale simulation to help develop a set of lingua franca formats and libraries for easy translation of input and output files between codes.  We will address the creation of international cyberinfrastructure resources that deliver trusted components for atomistic calculations such as empirical potentials, pseudopotentials, basis sets, and atomic coordinates.  Science rests on the concept of reproducibility and we will address the issue of linking calculation files and results directly with publications.

The Current Workshop Schedule is Now Available! - Access Workshop Schedule 

 Workshop Topics

Trusted Components for Calculations 

• Pseudopotentials
• Basis Sets
• Empirical Potentials
• Crystallographic Data

• Developing a database of input files from previous research
• Common IO Formats and Libraries for Ab-initio Calculations
  

• Atomic Simulation Environment (ASE)
• OpenBabel
• NCN nanoHUB
• NNIN Virtual Vault for Nanoscience
• European Theoretical Spectroscopy Facility (ETSF) DFT Libraries

• Linking Calculations directly with Publications
• Input Files as Supplementary Info for Published Articles

Confirmed Speakers

• Gerhard Klimeck (Purdue University)
• Karsten Jacobsen (Technical University of Denmark)
• Derek Warner (Cornell University)
• Geoffrey Hutchinson (University of Pittsburgh)
• Matthieu Verstraete (University of Liege, Belgium)
• Francois Gygi (University of California at Davis)
  
• James Sethna (Cornell University)
• Derek Stewart (Cornell University)
• Steve Plimpton (Sandia National Laboratories)
• Xavier Andrade (Harvard University)
• Adri van Duin (Penn State)
• Howard Sheng (George Mason University) 
  

Registration:

Registration is now closed!

The registration deadline is November 3rd, 2010.  Seating is limited to 40 participants, so please register early.  Sunday, November 14th, will focus on tutorials on several different simulation approaches (Abinit, Atomic Simulation Environment, etc). 

Please contact Derek Stewart (stewart@cnf.cornell.edu) with any questions. 

Modeling through the NNIN and NCN:

The NNIN and NCN are committed to providing computational modeling tools that help researchers explore the nanoscale regime.  This workshop is part of a greater effort to provide advanced users capabilities (computational clusters, modeling packages, custom code development) that help accelerate innovation in nanoscale research.  If you would like to learn more about the computational branch of the NNIN network and how to become an user, please visit the NNIN/C website.  If you are interested in an overview of the capabilities available at the CNF, please look here.  Info on the NCN effort is available on their nanoHUB website.

For questions, please contact the Workshop Coordinator: Derek Stewart (stewart@cnf.cornell.edu)