NWChem Meeting on Science Driven Petascale Computing and Capability Development at EMSL

On January 25, and 26, 2007, an NWChem meeting was held that was attended by 65 scientists from 29 institutions including 22 universities and 5 national laboratories. The goals of the meeting were to look at major scientific challenges that could be addressed by computational modeling in environmental molecular sciences, and to identify the associated capability development needs. In addition, insights were sought into petascale computing developments in computational chemistry. During the meeting common themes were identified that will drive the need for the development of new or improved capabilities in NWChem. Crucial areas of development that the developer's team will be focusing on are (1) modeling of dynamics and kinetics in chemical transformations, (2) modeling of chemistry at interfaces and in the condensed phase, and (3) spanning longer time scales in biological processes modeled with molecular dynamics. Various computational chemistry methodologies were discussed during the meeting, which will provide the basis for the capability developments in the near or long term future of NWChem