Supercomputing and Computation
Center for Accelerating Material ModelingJune 12, 2013
- Seed project is a collaboration between the Neutron Sciences Directorate, Computing and Computational Sciences Directorate, and Physical Sciences Directorate. PI is Dr. Mark Hagen and Co-PI is Galen Shipman.
- Provide a toolkit to integrate materials modeling and simulation with the analysis of experimental data taken at the Spallation Neutron Source.
- Develop workflow of parameter estimation studies coupling simulation and experiment using the DAKOTA framework on massively parallel computers.
- Test and demonstrate workflow using polymer data from SNS inelastic instrument and molecular dynamics simulations of polymers.
- The ability to refine interatomic potentials in MD simulations against inelastic neutron scattering data.
- Direct feedback loop between modeling/simulation and the experiment.