New Generate of Computational Tools for Exploring High Dimensional Configuration Spaces in Geosciences
EMSL Project ID
48700
Abstract
The primary goal in this project is to develop free energy methods and techniques for the efficient exploration of phase space in the NWChem program package developed at EMSL. These techniques will allow for reaction paths in mineral nucleation and growth to be mapped out and followed. Such a capability would have a wide impact on the entire field of geosciences and in fact the entire field of chemical sciences. The project also aims to initiate the development of new types of event driven programming models for federated computing into the EMSL computational environment. Besides being used with our free energy developments these new type of event driven programming models will be critical in other BER research areas, such as the simulation of regional climate and Earth systems where the simulations are expected contain increasing model complexity, diverse simulations types, and use of information from several modeling centers at the same time.
Project Details
Start Date
2014-11-25
End Date
2015-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members