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.

References in corpus (7)

• Ideal regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: towards chemical accuracy in non-trivial systems
• Fully self-consistent $GW$ and quasi-particle self-consistent $GW$ for molecules
• Spin wave dispersion based on the quasiparticle self-consistent $GW$ method: NiO, MnO and $\alpha$-MnAs
• Iterative subspace algorithms for finite-temperature solution of Dyson equation
• Evaluation of two-particle properties within finite-temperature self-consistent one-particle Green's function methods: theory and application to GW and GF2
• Phase transitions in partial summation methods: Results from the 3D Hubbard model
• Is solid copper oxalate a spin chain or a mixture of entangled spin pairs?

Cited by in corpus (8)

• Can $GW$ Handle Multireference Systems?
• Tensor hypercontraction for fully self-consistent imaginary-time GF2 and GWSOX methods: theory, implementation, and role of the Green's function second-order exchange for intermolecular interactions
• Quasiparticle and fully self-consistent GW methods: an unbiased analysis using Gaussian orbitals
• Natural orbitals and two-particle correlators as tools for analysis of effective exchange couplings in solids
• Core-Ionized States and X-ray Photoelectron Spectra of Solids From Periodic Algebraic Diagrammatic Construction Theory
• First-principles based Monte Carlo modeling of oxygen deficient Fe-substituted SrTiO${}_3$ experimental magnetization
• Breakdown of broken-symmetry approach to exchange interaction
• All-electron Quasiparticle Self-consistent GW for Molecules and Periodic Systems within the Numerical Atomic Orbital Framework