Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
105 (1996), S. 2726-2734
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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 α-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. © 1996 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.472135
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