Theoretical Chemistry Accounts

, Volume 104, Issue 5, pp 344–349

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

  • Eric Schwegler
  • Matt Challacombe
Regular article

DOI: 10.1007/s002140000127

Cite this article as:
Schwegler, E. & Challacombe, M. Theor Chem Acc (2000) 104: 344. doi:10.1007/s002140000127


 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.

Key words: Linear ScalingExact exchangeElectron repulsion integralsGaussian basis functionsPermutational symmetry

Copyright information

© Springer-Verlag Berlin Heidelberg 2000

Authors and Affiliations

  • Eric Schwegler
    • 1
  • Matt Challacombe
    • 2
  1. 1.University of Minnesota Supercomputer Institute, 1200 Washington Avenue South, Minneapolis, MN 55415, USAUS
  2. 2.Theoretical Chemistry Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USAUS