Double Counting in LDA+DMFT - The Example of NiO

Abstract

An intrinsic issue of the LDA+DMFT approach is the so called double counting of interaction terms. How to choose the double-counting potential in a manner that is both physically sound and consistent is unknown. We have conducted an extensive study of the charge transfer system NiO in the LDA+DMFT framework using quantum Monte Carlo and exact diagonalization as impurity solvers. By explicitly treating the double-counting correction as an adjustable parameter we systematically investigated the effects of different choices for the double counting on the spectral function. Different methods for fixing the double counting can drive the result from Mott insulating to almost metallic. We propose a reasonable scheme for the determination of double-counting corrections for insulating systems.

7 pages, 6 figures

References in corpus (11)

• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory
• Mott transition and suppression of orbital fluctuations in orthorhombic 3$d^1$ perovskites
• Full orbital calculation scheme for materials with strongly correlated electrons
• Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• NiO: Correlated Bandstructure of a Charge-Transfer Insulator
• Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials
• LDA+DMFT computation of the electronic spectrum of NiO
• Solving Dynamical Mean-Field Theory at very low temperature using Lanczos Exact Diagonalization
• Local correlations and hole doping in NiO: a dynamical mean field study

Cited by in corpus (95)

• Physics of ultrathin films and heterostructures of rare earth nickelates
• Exact double-counting in combining the Dynamical Mean Field Theory and the Density Functional Theory
• X-ray Magnetic Circular Dichroism in Altermagnetic $\alpha$-MnTe
• Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and partially self-consistent GW: an efficient route to construct ab-initio tight-binding parameters for e_g perovskites
• Dynamical mean-field theory from a quantum chemical perspective
• Local magnetic moments in iron and nickel at ambient and Earth's core conditions
• Charge Transfer and Zhang-Rice Singlet Bands in the Nickelate Superconductor $\mathrm{L}{\mathrm{a}}_3\mathrm{N}{\mathrm{i}}_2{\mathrm{O}}_7$ under Pressure
• Dynamical Mean Field Theory of Nickelate Superlattices
• Total energy calculations using DFT+DMFT: computing the pressure phase diagram of the rare earth nickelates
• Computing total energies in complex materials using charge self-consistent DFT+DMFT
• Multitier self-consistent $GW$+EDMFT
• Systematically improvable multi-scale solver for correlated electron systems
• Covalency, double-counting and the metal-insulator phase diagram in transition metal oxides
• Applications of DFT+DMFT in Materials Science
• Quantum dynamical screening of the local magnetic moment in Fe-based superconductors
• Electronic entanglement in late transition metal oxides
• Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory
• Quantum embedding methods for correlated excited states of point defects: Case studies and challenges
• Ab Initio Full Cell GW+DMFT for Correlated Materials
• Generalized dynamical mean-field theory in physics of strongly correlated systems
• General DFT++ method implemented with projector augmented waves: Electronic structure of SrVO${}_3$ and the Mott Transition in Ca${}_{2-x}$Sr${}_x$RuO${}_4$
• The effect of double counting, spin density, and Hund interaction in the different DFT+$U$ functionals
• Systematic improvability in quantum embedding for real materials
• Charge self-consistent many-body corrections using optimized projected localized orbitals
• Derivation of Static Low-Energy Effective Models by ab initio Downfolding Method without Double Counting of Coulomb Correlations: Application to SrVO3, FeSe and FeTe
• Self-Consistent Green Function Embedding for Advanced Electronic Structure Methods Based on a Dynamical Mean-Field Concept
• Towards a full ab initio theory of strong electronic correlations in nanoscale devices
• Spatial Correlations and the Insulating Phase of the High-$T_c$ Cuprates: Insights from a Configuration-Interaction-Based Solver for Dynamical Mean Field Theory
• ComDMFT: a Massively Parallel Computer Package for the Electronic Structure of Correlated-Electron Systems
• Density functional plus dynamical mean field theory of the metal-insulator transition in early transition metal oxides
• Spin-density functional theories and their $+U$ and $+J$ extensions: a comparative study of transition metals and transition metal oxides
• Charge-transfer effect in hard x-ray 1$s$ and 2$p$ photoemission spectra: LDA+DMFT and cluster-model analysis
• Pressure dependence of dynamically screened Coulomb interactions in NiO: Effective Hubbard, Hund, intershell and intersite components
• Energetics of the coupled electronic-structural transition in the rare-earth nickelates
• Effective crystal field and Fermi surface topology: a comparison of d- and dp-orbital models
• Linear-Temperature Dependence of Static Magnetic Susceptibility in LaFeAsO from Dynamical Mean-Field Theory
• Covalency and the metal-insulator transition in titanate and vanadate perovskites
• Valence-band satellite in the ferromagnetic nickel: LDA+DMFT study with exact diagonalization
• Theory of $L$-edge spectroscopy of strongly correlated systems
• Core-Level X-Ray Spectroscopy of Infinite-Layer Nickelate: LDA+DMFT Study
• Towards a first-principles determination of effective Coulomb interactions in correlated electron materials: Role of intershell interactions
• Interplay of charge-transfer and Mott-Hubbard physics approached by an efficient combination of self-interaction correction and dynamical mean-field theory
• DFT+DMFT calculations of the complex band and tunneling behavior for the transition metal monoxides MnO, FeO, CoO and NiO
• Superconductivity and Antiferromagnetism in NdNiO${}_2$ and CaCuO${}_2$: A Cluster DMFT Study
• Consistent LDA'+DMFT -- an unambiguous way to avoid double counting problem: NiO test
• Modeling many-body physics with Slave-Spin Mean-Field: Mott and Hund's physics in Fe-superconductors
• Testing self-energy embedding theory in combination with GW
• Consistent LDA'+DMFT approach to electronic structure of transition metal oxides: charge transfer insulators and correlated metals
• Many-body renormalisation of forces in f-electron materials
• First principles studies of the Gilbert damping and exchange interactions for half-metallic Heuslers alloys
• Electronic correlations at paramagnetic $(001)$ and $(110)$ NiO surfaces: Charge-transfer and Mott-Hubbard-type gaps at the surface and subsurface of $(110)$ NiO
• The Wannier Function Software Ecosystem for Materials Simulations
• On the effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides
• A Theory for Colors of Strongly Correlated Electronic Systems
• Dynamical Mean-Field Theory on the Real-Frequency Axis: p-d Hybridizations and Atomic Physics in SrMnO${}_3$
• X-ray spectroscopy of rare-earth nickelate LuNiO${}_3$: LDA+DMFT study
• On the effective reconstruction of expectation values from ab initio quantum embedding
• Theory of ferromagnetism in vanadium-oxide based perovskites
• CaCu${}_3$Ru${}_4$O${}_{12}$: a high Kondo-temperature transition metal oxide
• Magnon versus electron mediated spin-transfer torque exerted by spin currents across antiferromagnetic insulator to switch magnetization of adjacent ferromagnetic metal
• Importance of ligand on-site interactions for the description of Mott-insulators in DFT+DMFT
• Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
• Dynamical correlations in single-layer CrI${}_3$
• Sum rule violation in self-consistent hybridization expansions
• Charge Density Wave Ordering in NdNiO${}_2$: Effects of Multiorbital Nonlocal Correlations
• Simulation of inelastic spin flip excitations and Kondo effect in STM spectroscopy of magnetic molecules on metal substrates
• Quantum spin torque driven transmutation of antiferromagnetic Mott insulator
• Dynamical Mean-Field Theory for spin-dependent electron transport in spin-valve devices
• The DFT+${\Sigma }_2$ method for electron correlation effects at transition metal surfaces
• Hydrogenation driven formation of local magnetic moments in FeO${}_2$H${}_x$
• First-principles quantum transport simulation of CuPc on Au(111) and Ag(111)
• Charge-spin-orbital Fluctuations in Mixed Valence Spinels: Comparative Study of AlV2O4 and LiV2O4
• Combined shared and distributed memory ab-initio computations of molecular-hydrogen systems in the correlated state: process pool solution and two-level parallelism
• DFT, L(S)DA, LDA+U, LDA+DMFT..., whether we do approach to a proper description of optical response for strongly correlated systems?
• Quantifying the U $5f$ covalence and degree of localization in U intermetallics
• Exchange-correlation potentials for multi-orbital quantum dots subject to generic density-density interactions and Hund's rule coupling
• Satellites in the Ti~1$s$ core level spectra of SrTiO${}_3$ and TiO${}_2$
• DFT+DMFT study of oxygen vacancies in a Mott Insulator
• Electronic correlations and long-range magnetic ordering in NiO tuned by pressure
• Valence skipping, internal doping and site-selective Mott transition in PbCoO${}_3$ under pressure
• Atomic multiplet and charge-transfer screening effects in 1$s$ and 2$p$ core-level X-ray photoelectron spectra of early 3$d$ transition-metal oxides
• The Continuous-Pole-Expansion method to obtain spectra of electronic lattice models
• First-principles molecular transport calculation for the benzenedithiolate molecule
• Charge self-consistent density functional theory plus ghost rotationally-invariant slave-boson theory for correlated materials
• DFT+DMFT with natural atomic orbital projectors
• UTe${}_2$: a narrow band superconductor
• Mechanism of intermetallic charge transfer and bond disproportionation in BiNiO${}_3$ and PbNiO${}_3$ revealed by hard x-ray photoemission spectroscopy
• Electronic structure and correlations of vitamin B12 studied within the Haldane-Anderson impurity model
• Internal consistency of multi-tier $GW$+EDMFT
• Real-Space Switching of Local Moments Driven by Quantum Geometry in Correlated Graphene Heterostructures
• UCd${}_{11}$: A strongly localized 5$f^3$ material
• Intershell Interactions in Correlated Materials: A Slave Rotor Approach
• Correlation-driven origin of shallow electron pocket in Co${}_{1/3}$TaS${}_2$ revealed by ARPES and cluster perturbation theory
• Fingerprints of Mott and Slater gaps in the core-level photoemission spectra of antiferromagnetic iridates
• Valency, charge-transfer, and orbital-dependent correlation in bilayer nickelates Nd3Ni2O7