RHF energy band shapes for metallic chains: Dependence on the summation of exchange contributions. An illustration on the linear chain of hydrogen atoms

Abstract

Minimal basis set (STO-3G) calculations on the metallic infinite chain of hydrogen atoms, (-H-)x, performed within the same computational framework as currently used for more realistic model systems, are reported to illustrate the dependence of the RHF energy bands on the summation of exchange contributions. The numerical results show the gradual decay of the density of states at the Fermi level as the number of terms in the exchange lattice sums is increased and rather convincingly verify the predictions of previous formal analyses.