Quasiparticle Self-Consistent GW Theory

Abstract

In past decades the scientific community has been looking for a reliable first-principles method to predict the electronic structure of solids with high accuracy. Here we present an approach which we call the quasiparticle self-consistent GW approximation (QpscGW). It is based on a kind of self-consistent perturbation theory, where the self-consistency is constructed to minimize the perturbation. We apply it to selections from different classes of materials, including alkali metals, semiconductors, wide band gap insulators, transition metals, transition metal oxides, magnetic insulators, and rare earth compounds. Apart some mild exceptions, the properties are very well described, particularly in weakly correlated cases. Self-consistency dramatically improves agreement with experiment, and is sometimes essential. Discrepancies with experiment are systematic, and can be explained in terms of approximations made.

12 pages, 3 figures

References in corpus (6)

• The GW method
• All-electron self-consistent GW approximation: Application to Si, MnO, and NiO
• Implementation of an all-electron GW approximation based on the PAW method without plasmon pole approximation: application to Si, SiC, AlAs, InAs, NaH and KH
• The Band-Gap Problem in Semiconductors Revisited: Effects of Core States and Many-Body Self-Consistency
• All-electron GW approximation with the mixed basis expansion based on the full-potential LMTO method
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Cited by in corpus (358)

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• First-principles study of excitons in the optical spectra of silver chloride
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• Coupled Cluster Greens function formulations based on the effective Hamiltonians
• Electron-beam induced emergence of mesoscopic ordering in layered MnPS${}_3$
• Electronic and structural properties of rhombohedral [111] and [110] oriented ultra-thin bismuth nanowires
• Electronic structure tuning via surface modification in semimetallic nanowires
• DFT+DMFT with natural atomic orbital projectors
• Excited State Properties from the Bethe--Salpeter Equation: State-to-State Transitions and Spin-Orbit Coupling
• Comparison of interband related optical transitions and excitons in ZnGeN${}_2$ and GaN
• Monte Carlo study of cuprate superconductors in a four-band $d$-$p$ model: Role of orbital degrees of freedom
• Accurate determination of the Fermi surface of tetragonal FeS via quantum oscillation measurements and quasiparticle self-consistent \textit{GW} calculations
• One-particle and excitonic band structure in cubic Boron Arsenide
• Complex Absorbing Potential Green's Function Methods for Resonances
• Stochastic Real-Time Second-Order Green's Function Theory for Neutral Excitations in Molecules and Nanostructures
• Quasiparticle self-consistent $GW$ electronic band structures of Be-IV-N${}_2$ compounds
• Deconstruction of the anisotropic magnetic interactions from spin-entangled optical excitations in van der Waals antiferromagnets
• Analytic $G_0{W}_0$ gradients based on a double-similarity transformation equation-of-motion coupled-cluster treatment
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• Understanding the crystallographic phase relations in alkali-trihalogeno-germanate perovskites in terms of ferroelectric or antiferroelectric arrangements of the tetrahedral GeX${}_3$ units
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• An investigation of the sensitivity of the Fermi surface to the treatment of exchange and correlation
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• Magnetic interactions and excitations in SrMnSb${}_2$
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• Self-screening corrections beyond the random-phase approximation: Applications to band gaps of semiconductors
• Novel approaches to spectral properties of correlated electron materials: From generalized Kohn-Sham theory to screened exchange dynamical mean field theory
• Reinforcement Fine-Tuning for Materials Design
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• $L$-hole Pockets of the Palladium Fermi Surface Revealed by Positron Annihilation Spectroscopy
• Calculation of Optical Response Functions of Dilute-N GaPAsN Lattice-matched to Si
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• Strange Metal to Insulator Transitions in the Lowest Landau Level
• Possible realization of hyperbolic plasmons in a few-layered rhenium disulfide
• Development of data-driven spd tight-binding models of Fe -- parameterisation based on QSGW and DFT calculations including information about higher-order elastic constants
• Optical absorption and luminescence of $\alpha$-LiV${}_2$O${}_5$ from the Bethe Salpeter Equation
• Excitonic-trion population in two-dimensional halide perovskites
• Bandgaps of insulators from moment-functional based spectral density-functional theory
• Electron correlation in semiconductors and insulators via symbolic regression
• Many-body description of two-dimensional van der Waals ferroelectric $\alpha -$In${}_2$Se${}_3$
• All-electron Quasiparticle Self-consistent GW for Molecules and Periodic Systems within the Numerical Atomic Orbital Framework
• Electronic band structure and exciton properties of $Pna{2}_1$ CaSnN${}_2$
• Nitrogen-tailored quasiparticle energy gaps of polyynes
• General Many-Body Perturbation Framework for Moiré Systems
• Superconductivity in black phosphorus and the role of dynamical screening
• Electronic and optical properties of crystalline nitrogen versus black phosphorus: A comparative first-principles study
• Phonons Drive the Topological Phase Transition in Quasi-One-Dimensional Bi${}_4$I${}_4$
• Scalable and predictive spectra of correlated molecules with moment truncated iterated perturbation theory
• Self-consistent $GW$+Extended Dynamical Mean Field Theory for semiconductors and insulators
• Interplay of electronic correlations and chemical bonding in FeN${}_2$ under pressure