||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 for the next generation of researchers.
This workshop brings together leading figures in the materials and nanostructure simulation to help develop a set of lingua franca formats & 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 input/output files from calculations with resulting publications.
Sunday 31 October, 2010, 12:00 pm - 9:00 pm UTC
||Cornell University, Ithaca, NY
- nanoscale science
- simulation and modeling