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- W2025793956 abstract "The parallel performance of the NWChem version 1.2α parallel direct-SCF code has been characterized on five massively parallel supercomputers (IBM SP, Kendall Square KSR-2, CRAY T3D and T3E, and Intel Touchstone DELTA) using single-point energy calculations on seven molecules of varying size (up to 389 atoms) and composition (first-row atoms, halogens, and transition metals). The authors compare the performance using both replicated-data and distributed-data algorithms and the original McMurchie-Davidson and recently incorporated TEXAS integrals packages." @default.
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- W2025793956 date "1999-11-01" @default.
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- W2025793956 title "High-Performance Computational Chemistry: Hartree-Fock Electronic Structure Calculations on Massively Parallel Processors" @default.
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- W2025793956 doi "https://doi.org/10.1177/109434209901300401" @default.
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