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

We introduce the near-held 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 10x) over traditional calculations can be obtained for electrically insulating systems larger than 300 atoms. (C) 1996 American Institute of Physics.