Ultra-high accuracy simulations for large molecular systems: Exploring the Cutting Edge Limits of NWChem
EMSL Project ID
33593
Abstract
The main goal of the proposed proposal is to test and apply a new generation of highlyscalable electronic structure methods to cutting
edge problems that can be viewed as an excellent target for peta-scale applications and as such pave
the way towards applications
characterized by unprecedented level of complexity and accuracy.
We expect that few scientific domains directly related to the EMSL mission
can be significantly advanced. This includes: spectroscopy of fluorescent species, geochemistry simulations,
solar energy conversion in molecular systems,
and many scientific
themes on the cross-road between theory and computational sciences
Project Details
Start Date
2009-02-15
End Date
2010-02-21
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members