Self-consistent $GW$+Extended Dynamical Mean Field Theory for semiconductors and insulators

Abstract

Theoretical studies of semiconductors and band insulators are usually based on variants of the $GW$ method without full self-consistency, like single-shot $G^0{W}^0$ or quasiparticle self-consistent $GW$. Fully self-consistent $GW$ provides a poor description of the gap size and electronic structure due to the lack of vertex corrections. While it is hard to predict at which order corrections can be neglected, local vertex corrections to all orders can be consistently included by combining $GW$ with extended dynamical mean field theory (EDMFT). Here, we show that \textit{ab initio} multitier $GW$+EDMFT calculations, which achieve full self-consistency in a suitably defined low-energy space, provide an accurate description of semiconductors and band insulators, comparable to the established methods which are typically used for this class of materials. Our results demonstrate that the range of applicability of $GW$+EDMFT extends to weakly correlated systems, and they imply that despite the weak correlations, local vertex corrections are an important ingredient in the diagrammatic treatment of semiconductors and band insulators.

References in corpus (32)

• Maximally-localized generalized Wannier functions for composite energy bands
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• A continuous-time solver for quantum impurity models
• Quasiparticle Self-Consistent GW Theory
• Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
• Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
• First principles approach to the electronic structure of strongly correlated systems: combining GW and DMFT
• Combining GW calculations with exact-exchange density-functional theory: An analysis of valence-band photoemission for compound semiconductors
• Extended Dynamical Mean Field Theory and GW method
• Efficient implementation of the GW approximation within the all-electron FLAPW method
• Correlated electronic structure of La${}_3$Ni${}_2$O${}_7$ under pressure
• Efficient DMFT-simulation of the Holstein-Hubbard Model
• Levels of self-consistency in the GW approximation
• Effective action approach to strongly correlated fermion systems
• Dynamical Screening in Correlated Electron Materials
• When strong correlations become weak: Consistent merging of $GW$ and DMFT
• Electronic structure of Pu and Am metals by self consistent relativistic GW
• Electronic structure of Na, K, Si, and LiF from self-consistent solution of Hedin's equations including vertex corrections
• Multitier self-consistent $GW$+EDMFT
• On the dangers of partial diagrammatic summations: Benchmarks for the two-dimensional Hubbard model in the weak-coupling regime
• Self-consistent solution of Hedin's equations: semiconductors/insulators
• Normal state of Nd${}_{1-x}$Sr${}_x$NiO${}_2$ from self-consistent $GW$+EDMFT
• Efficient implementation of the continuous-time hybridization expansion quantum impurity solver
• Ab Initio Full Cell GW+DMFT for Correlated Materials
• QS$G\hat{W}$: Quasiparticle Self consistent $GW$ with ladder diagrams in $W$
• GW approximation with self-screening correction
• Screening from $e_g$ states and antiferromagnetic correlations in $d^{(1,2,3)}$ perovskites: A $GW$+EDMFT investigation
• Electronic structure of TiSe${}_2$ from a quasi-self-consistent G${}_0$W${}_0$ approach
• Fully {\it ab-initio} electronic structure of Ca${}_2$RuO${}_4$
• $GW$+EDMFT investigation of Pr${}_{1-x}$Sr${}_x$NiO${}_2$ under pressure
• Self-screening corrections beyond the random-phase approximation: Applications to band gaps of semiconductors
• Internal consistency of multi-tier $GW$+EDMFT