Different Orbitals for Different Spins in an Infinite Chain of Hydrogen Atoms

Abstract

The total energy of an infinite, linear chain of hydrogen atoms is computed by means of a orbitals for different spins method, in which the correlation parameter is allowed to depend on the crystal momentum k. The resulting antiferromagnetic configuration is found to be stable over the range of interatomic distances studied (1.0, \ensuremath{\infty}). The equilibrium lattice parameter is found to be slightly less than 2.0 a.u., and the cohesive energy \ensuremath{\sim}0.05 a.u. An instability found earlier by Calais is removed.