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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The water clusters are identical to those described in Ref. 9, and the graphene sheets and diamond pieces are identical to those described in Ref. 7.
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© 1996 American Institute of Physics.
1996
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