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Linear Scaling Computation of the Hartree-Fock Exchange Matrix

E. Schwegler
M. Challacombe
Journal / Anthology

Journal of Chemical Physics
Year: 1996
Volume: 105
Issue: 7
Page range: 1-9

Thresholding criteria are introduced that enforce locality of exchange interactions in Cartesian Gaussian-based Hartree-Fock calculations. These criteria are obtained from an asymptotic form of the density matrix valid for insulating systems, and lead to a linear scaling algorithm for computation of the Hartree-Fock exchange matrix. Restricted Hartree-Fock/3-21G calculations on a series of water clusters and polyglycine a-helices are used to demonstrate the O(N) complexity of the algorithm, its competitiveness with standard direct self-consistent field methods, and a systematic control of error in converged total energies.

*Science > Physics > Quantum Physics