SciDAC partnership to enhance EMSL’s NWChem
EMSL scientists part of $1M a year award
Computational scientists at EMSL are part of a newly awarded $1 million a year Scientific Computation Application Partnership to enhance NWChem, EMSL’s open-source computational chemistry software suite. The five-year project is funded through the U.S. Department of Energy Basic Energy Sciences and Scientific Discovery through Advanced Computing, or SciDAC, Scientific Computation Application Partnerships.
The scientists will develop new electron-correlated methods for excited state structure and dynamics in NWChem to better analyze charge transfer and transport in photo-activated systems. The partnership’s goal is to improve on NWChem’s current capability to perform computational studies of photochemical reactions with levels of accuracy similar to those commonly available for ground-state thermal reactions.
EMSL scientists working on the project include Bert de Jong and Niri Govind. The other partners are University of Minnesota (principal investigator) and Lawrence Berkley National Laboratory. Christopher Cramer with the University of Minnesota is the director of the project, and de Jong is the co-principal investigator. The team will collaborate with SciDAC Institutes for Frameworks, Algorithms and Scalable Technologies for Mathematics – FASTMath, and Sustained Performance, Energy and Resilience – SUPER, to increase the efficiency of NWChem.
NWChem is one of DOE’s premier computational chemistry tools. Highly scalable and portable, NWChem runs on a wide range of platforms, from supercomputers, such as EMSL’s Chinook, to leadership class computing facilities and desktop computers. NWChem is widely used at universities, other national laboratories and computer centers around the world. Since becoming open-source at the end of 2010, the software has been downloaded more than 40,000 times. The software is available under the open-source Educational Community License version 2.0.
Released: August 16, 2012