First principles approach to the electronic structure of strongly correlated systems: combining GW and DMFT

Abstract

We propose a dynamical mean field approach for calculating the electronic structure of strongly correlated materials from first principles. The scheme combines the GW method with dynamical mean field theory, which enables one to treat strong interaction effects. It avoids the conceptual problems inherent to conventional ``LDA+DMFT'', such as Hubbard interaction parameters and double counting terms. We apply a simplified version of the approach to the electronic structure of nickel and find encouraging results.

5 pages, 2 figures, more detailed version

Cited by in corpus (254)

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• Layer dependent band dispersion and correlations using tunable Soft X-ray ARPES
• Anisotropy of electronic correlations: On the applicability of local theories to layered materials
• Interacting-bath dynamical embedding for capturing non-local electron correlation in solids
• Efficient Full-frequency GW Calculations using a Lanczos Method
• Momentum-Space Cluster Dual Fermion Method
• Challenges with relativistic GW calculations in solids and molecules
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• Mott metal-insulator transition from steady-state density functional theory
• Realistic many-body approaches to materials with strong nonlocal correlations
• Fully {\it ab-initio} electronic structure of Ca${}_2$RuO${}_4$
• Exploring Coupled Cluster Green's function as a method for treating system and environment in Green's function embedding methods
• Multiple impurities and combined local density approximations in Site-Occupation Embedding Theory
• Constraints on the total coupling strength to bosons in iron based superconductors
• Quasiparticle dynamics in ferromagnetic compounds of the Co-Fe and Ni-Fe systems
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• Quasiparticle and fully self-consistent GW methods: an unbiased analysis using Gaussian orbitals
• Slave rotor approach to dynamically screened Coulomb interactions in solids
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• Non-local Correlation Effects in Fermionic Many-Body Systems: Overcoming the Non-causality Problem
• The Electronic Correlation Strength of Pu
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• Full self-consistency versus quasiparticle self-consistency in diagrammatic approaches: Exactly solvable two-site Hubbard Model
• Site-occupation--Green's function embedding theory: A density-functional approach to dynamical impurity solvers
• Combining semi-local exchange with dynamical mean-field theory: electronic structure and optical response of rare-earth sesquioxides
• Electron-magnon dynamics triggered by an ultrashort laser pulse: A real-time Dual $GW$ study
• Extending the Gutzwiller approximation to intersite interactions
• Bold Feynman diagrams and the Luttinger-Ward formalism via Gibbs measures. Part I: Perturbative approach
• Electronic correlations and spin-charge-density stripes in double-layer La${}_3$Ni${}_2$O${}_7$
• Correlation Effects in Orbital Magnetism
• Heating and cooling in self-consistent many-body simulations
• Self-energy self-consistent density functional theory plus dynamical mean field theory
• Observation of Conduction Band Satellite of Ni Metal by 3p-3d Resonant Inverse Photoemission Study
• k-dependent spectrum and optical conductivity near metal-insulator transition in multi-orbital Hubbard bands
• Internal consistency of multi-tier $GW$+EDMFT
• Constrained Random Phase Approximation: the spectral method
• Novel approaches to spectral properties of correlated electron materials: From generalized Kohn-Sham theory to screened exchange dynamical mean field theory
• Multiplet Effects in the Electronic Correlation of One-Dimensional Magnetic Transition-Metal Oxides on Metals
• Gor'kov-Hedin-Baym Equations for Quantum Many-Body Systems with Spin-Dependent Interactions
• Variational structure of Luttinger-Ward formalism and bold diagrammatic expansion for Euclidean lattice field theory
• Dual-space cluster-diagrammatic approach to nonlocal electronic correlations
• Kondo spectral functions at low-temperatures: A dynamical-exchange-correlation-field perspective
• All-electron Quasiparticle Self-consistent GW for Molecules and Periodic Systems within the Numerical Atomic Orbital Framework
• Self-Consistent Coulomb Interactions from Constrained Dynamical Mean-Field Theory
• Relevance of long-range screening in Mott transition examined via a hydrogen lattice
• Quantitative Description of Strongly Correlated Materials by Combining Downfolding Techniques and Tensor Networks
• The plain and simple parquet approximation: single- and multi-boson exchange in the two-dimensional Hubbard model
• Effect of doping on the electronic structure, orbital-dependent renormalizations, and magnetic correlations in bilayer La${}_3$Ni${}_2$O${}_7$
• Superconductivity in black phosphorus and the role of dynamical screening
• Self-consistent $GW$+Extended Dynamical Mean Field Theory for semiconductors and insulators
• Multi-band D-TRILEX approach to materials with strong electronic correlations
• Correlation-driven phonon renormalisation and the equation of state of $\gamma$-cerium