Linear scaling computation of the Fock matrix. III. Formation of the exchange matrix with permutational symmetry |
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Authors: | Eric Schwegler Matt Challacombe |
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Institution: | (1) University of Minnesota Supercomputer Institute, 1200 Washington Avenue South, Minneapolis, MN 55415, USA, US;(2) Theoretical Chemistry Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA, US |
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Abstract: | A direct comparison is made between two recently proposed methods for linear scaling computation of the Hartree–Fock exchange
matrix to investigate the importance of exploiting two-electron integral permutational symmetry. Calculations on three-dimensional
water clusters and graphitic sheets with different basis sets and levels of accuracy are presented to identify specific cases
where permutational symmetry may or may not be useful. We conclude that a reduction in integrals via permutational symmetry
does not necessarily translate into a reduction in computation times. For large insulating systems and weakly contracted basis
sets the advantage of permutational symmetry is found to be negligible, while for noninsulating systems and highly contracted
basis sets a fourfold speedup is approached.
Received: 8 October 1999 / Accepted: 3 January 2000 / Published online: 21 June 2000 |
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Keywords: | : Linear Scaling Exact exchange Electron repulsion integrals Gaussian basis functions Permutational symmetry |
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