Actions for NWChem Meeting on Science Driven Petascale Computing and Capability Development at EMSL [electronic resource].

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NWChem Meeting on Science Driven Petascale Computing and Capability Development at EMSL [electronic resource].

Published
Washington, D.C. : United States. Dept. of Energy, 2007.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Physical Description
PDFN
Additional Creators
Pacific Northwest National Laboratory (U.S.), United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
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.
Report Numbers
E 1.99:pnnl-17178
pnnl-17178
Subject(s)
Other Subject(s)
Note
Published through SciTech Connect.
02/19/2007.
"pnnl-17178"
"KP1704020"
De Jong, Wibe A.
Funding Information
AC05-76RL01830
View MARC record | catkey: 14344723