Fourier representation method for accurate evaluation of the Coulomb and exchange lattice sums in extended chains

Abstract

By considering chains of hydrogen and helium atoms with one Gaussian function centered on each atomic sites, i.e., the simplest possible metallic and insulating model systems retaining all the characteristics of the restricted Hartree–Fock–Roothaan method for extended chains, a scheme is proposed to carry out accurately and efficiently both Coulomb and exchange lattice sums which occur in a Gaussian basis set environment.