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November 15, 1996The Journal of Chemical Physics197 citations

A linear scaling method for Hartree–Fock exchange calculations of large molecules

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JBJohn C. BurantGSGustavo E. ScuseriaMFMichael J. Frisch

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Abstract

We introduce the near-field exchange method for calculating Hartree–Fock exchange in time scaling near-linearly with system size. Benchmarks on polyglycine chains, water clusters, and diamond pieces show that microhartree accuracy and substantial speedups (up to 10×) over traditional calculations can be obtained for electrically insulating systems larger than 300 atoms.

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Burant et al. (1996) studied this question.

synapsesocial.com/papers/6a06beed05e809827fd3bf8fhttps://doi.org/10.1063/1.472627
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