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Theoretical Chemistry Accounts
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Theoretical Chemistry Accounts
Article . 2000 . Peer-reviewed
License: Springer TDM
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Linear scaling computation of the Fock matrix. III. Formation of the exchange matrix with permutational symmetry

Authors: Schwegler, Eric; Challacombe, Matt;

Linear scaling computation of the Fock matrix. III. Formation of the exchange matrix with permutational symmetry

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.

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selected citations
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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
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impulse
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