Vertex corrections in self-consistent GW$\Gamma$ calculations: ground state properties of vanadium

TL;DR

This paper demonstrates that including vertex corrections in self-consistent GW calculations significantly improves the accuracy of ground state property predictions for vanadium, highlighting the importance of vertex corrections for both self energy and polarizability.

Contribution

The study introduces a feasible approach to incorporate vertex corrections in self-consistent GW calculations, improving accuracy for transition metal properties.

Findings

Vertex corrections are crucial for accurate self energy and polarizability.

Including vertex corrections reduces the discrepancy in the Ward-Takahashi Identity.

The contribution of vertex corrections to the Ψ-functional is much smaller than GW, indicating fast convergence.

Abstract

Self-consistent vertex corrected GW calculations have been performed to evaluate the equilibrium volume and corresponding bulk modulus of 3d transition metal vanadium. The study demonstrates the feasibility of this approach. The accuracy of the results obtained for vanadium is considerably better as compared to the accuracy of the results obtained with self consistent GW method without vertex corrections. It is shown that vertex corrections are important not only for the self energy, but also for the irreducible polarizability. The contribution to the value of the $\Psi$-functional from the vertex corrections is about 30 times smaller than the contribution from the GW part (correlation only!), suggesting the fast convergence of the expansion in terms of the screened interaction for this material. Consideration of the Ward-Takahashi Identity shows that the first order vertex correction eliminates considerable (about 80\%) part of the mismatch found in scGW calculations. The remaining small mismatch in the Ward-Takahashi Identity leaves, however, a possibility of the calculated low energy electronic structure being affected by higher order diagrams (not included in this study).