Massively parallel self-consistent-field calculations [electronic resource].
- Washington, D.C. : United States. Dept. of Energy, 1994.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
- Physical Description:
- 14 pages : digital, PDF file
- Additional Creators:
- Argonne National Laboratory
United States. Department of Energy
United States. Department of Energy. Office of Scientific and Technical Information
- The advent of supercomputers with many computational nodes each with its own independent memory makes possible extremely fast computations. The author`s work, as part of the US High Performance Computing and Communications Program (HPCCP), is focused on the development of electronic structure techniques for the solution of Grand Challenge-size molecules containing hundreds of atoms. Their efforts have resulted in a fully scalable Direct-SCF program that is portable and efficient. This code, named NWCHEM, is built around a distributed-data model. This distributed data is managed by a software package called Global Arrays developed within the HPCCP. They present performance results for Direct-SCF calculations of interest to the consortium.
- Published through SciTech Connect.
Annual meeting of the American Institute of Chemical Engineers,San Francisco, CA (United States),13-18 Nov 1994.
- Funding Information:
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