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• W2077001421 abstract "In this paper we present an efficient parallelization of the ONX algorithm for linear computation of the Hartree-Fock exchange matrix [J. Chem. Phys. 106, 9708 (1997)]. The method used is based on the equal time (ET) partitioning recently introduced [J. Chem. Phys. 118, 9128 (2003)] and [J. Chem. Phys. 121, 6608 (2004)]. ET exploits the slow variation of the density matrix between self-consistent-field iterations to achieve load balance. The method is presented and some benchmark calculations are discussed for gas phase and periodic systems with up to 128 processors. The current parallel ONX code is able to deliver up to 77% overall efficiency for a cluster of 50 water molecules on 128 processors (2.56 processors per heavy atom) and up to 87% for a box of 64 water molecules (two processors per heavy atom) with periodic boundary conditions." @default.
• W2077001421 created "2016-06-24" @default.
• W2077001421 creator A5027839236 @default.
• W2077001421 creator A5037624425 @default.
• W2077001421 date "2006-09-13" @default.
• W2077001421 modified "2023-10-18" @default.
• W2077001421 title "Parallel algorithm for the computation of the Hartree-Fock exchange matrix: Gas phase and periodic parallel <scp>ONX</scp>" @default.
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• W2077001421 doi "https://doi.org/10.1063/1.2222359" @default.
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