Broken-symmetry self-consistent GW approach: degree of spin contamination and evaluation of effective exchange couplings in solid antiferromagnets

Abstract

We adopt a broken-symmetry strategy for evaluating effective magnetic constants $J$ within the fully self-consistent GW method. To understand the degree of spin contamination present in broken-symmetry periodic solutions, we propose several size-extensive quantities that demonstrate that the unrestricted self-consistent GW preserves well the broken-symmetry character of the unrestricted Hartree--Fock solutions. The extracted $J$ are close to the ones obtained from multireference wave-function calculations. In this paper, we establish a robust computational procedure for finding magnetic coupling constants from self-consistent GW calculations and apply it to solid antiferromagnetic nickel and manganese oxides.