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

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.