First-principles Calculations of the Electronic Structure and Spectra of Strongly Correlated Systems: Dynamical Mean-field Theory

Abstract

A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly correlated electron systems. This scheme is based on Local Density Approximation (LDA) in the framework of the Linearized Muffin-Tin-Orbitals (LMTO) method. The classical example of the doped Mott-insulator La_{1-x}Sr_xTiO_3 was studied by the new method and the results showed qualitative improvement in agreement with experimental photoemission spectra.

11 pages, 3 Postscript figures, LaTeX, submit in Journal of Physics: Condensed Matter

Cited by in corpus (359)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Half-metallic ferromagnets: From band structure to many-body effects
• Electrodynamics of Correlated Electron Materials
• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• Dynamical Mean-Field Theory within the Full-Potential Methods: Electronic structure of Ce-115 materials
• Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions
• Mott transition and suppression of orbital fluctuations in orthorhombic 3$d^1$ perovskites
• Multiplet ligand-field theory using Wannier orbitals
• Hubbard parameters from density-functional perturbation theory
• Effective Coulomb interaction in transition metals from constrained random-phase approximation
• First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials
• Full orbital calculation scheme for materials with strongly correlated electrons
• Screened Coulomb interaction in the maximally localized Wannier basis
• Turning a nickelate Fermi surface into a cuprate-like one through heterostructuring
• Exact double-counting in combining the Dynamical Mean Field Theory and the Density Functional Theory
• Mott-Hubbard Metal-Insulator Transition in Paramagnetic V_2O_3: a LDA+DMFT(QMC) Study
• Hybrid quantum-classical approach to correlated materials
• Plane-wave based electronic structure calculations for correlated materials using dynamical mean-field theory and projected local orbitals
• Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations
• Mutual Experimental and Theoretical Validation of Bulk Photoemission Spectra of Sr1-xCaxVO3
• How chemistry controls electron localization in 3d1 perovskites: A Wannier-function study
• Extended DFT+U+V method with on-site and inter-site electronic interactions
• Strongly Correlated Materials
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• Local Electronic Correlation at the Two-Particle Level
• The Cerium volume collapse: Results from the LDA+DMFT approach
• Satellites and large doping- and temperature-dependence of electronic properties in hole-doped BaFe2As2
• Theory of quasiparticle spectra for Fe, Co, and Ni: bulk and surface
• Self-consistency over the charge-density in dynamical mean-field theory: a linear muffin-tin implementation and some physical implications
• Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps
• Questaal: a package of electronic structure methods based on the linear muffin-tin orbital technique
• Nature of the Mott transition in Ca2RuO4
• Magnetic state of plutonium ion in metallic Pu and its compounds
• Free energy from stationary implementation of the DFT+DMFT functional
• Comparing pertinent effects of antiferromagnetic fluctuations in the two and three dimensional Hubbard model
• Origin of Jahn-Teller distortion and orbital-order in LaMnO3
• Nonequilibrium Dynamical Mean Field Theory: an auxiliary Quantum Master Equation approach
• Momentum-resolved spectral functions of SrVO${}_3$ calculated by LDA+DMFT
• Double Counting in LDA+DMFT - The Example of NiO
• Screening of Coulomb interactions in transition metals
• Flat bands promoted by Hund's rule coupling in the candidate double-layer high-temperature superconductor La${}_3$Ni${}_2$O${}_7$
• Electronic Structure of Paramagnetic V_2O_3: Strongly Correlated Metallic and Mott Insulating Phase
• Multiple scattering formalism for correlated systems: A KKR+DMFT approach
• Comparative study of correlation effects in CaVO3 and SrVO3
• Machine Learning on Neutron and X-Ray Scattering
• LDA+DMFT computation of the electronic spectrum of NiO
• Scaling of the transition temperature of hole-doped cuprate superconductors with the charge-transfer energy
• Electronic correlations at the alpha-gamma structural phase transition in paramagnetic iron
• Orbital fluctuations in the different phases of LaVO3 and YVO3
• On the mechanism for orbital-ordering in KCuF3
• Calculated phonon spectra of paramagnetic iron at the alpha-gamma phase transition
• LDA+DMFT implemented with the pseudopotential plane-wave approach
• The Hubbard Dimer: A density functional case study of a many-body problem
• Combined GW and dynamical mean field theory: Dynamical screening effects in transition metal oxides
• Dynamical vertex approximation in its parquet implementation: application to Hubbard nano-rings
• Static vs. dynamical mean field theory of Mott antiferromagnets
• Spin state transition and covalent bonding in LaCoO3
• The spectral and magnetic properties of $\alpha$- and $\gamma$-Ce from the Dynamical Mean-Field Theory and Local Density Approximation
• Non-local Coulomb interactions and metal-insulator transition in Ti${}_2$O${}_3$: a cluster LDA+DMFT approach
• Ab initio dynamical vertex approximation
• Linear Response Calculations of Lattice Dynamics in Strongly Correlated Systems
• Pressure-induced metal-insulator transition in LaMnO3 is not of Mott-Hubbard type
• Conserved quantities of SU(2)-invariant interactions for correlated fermions and the advantages for quantum Monte Carlo simulations
• Coulomb repulsion and correlation strength in LaFeAsO from Density Functional and Dynamical Mean-Field Theories
• Asymmetric band widening by screened exchange competing with local correlations in SrVO3: new surprises on an old compound from combined GW and dynamical mean field theory GW+DMFT
• A new hybrid LDA and Generalized Tight-Binding method for the electronic structure calculations of strongly correlated electron systems
• Correlation effects in total energy of transition metals and related properties
• Forces for Structural Optimizations in Correlated Materials within DFT+Embedded DMFT Functional Approach
• One-dimensional Continuum Electronic Structure with the Density Matrix Renormalization Group and Its Implications For Density Functional Theory
• Covalency in transition metal oxides within all-electron Dynamical Mean Field Theory
• Applications of DFT+DMFT in Materials Science
• Finite temperature quantum embedding theories for correlated systems
• Orbital-selective Mott-Hubbard transition in the two-band Hubbard model
• Realistic modeling of strongly correlated electron systems: An introduction to the LDA+DMFT approach
• Orbital selective insulator-metal transition in V2O3 under external pressure
• Lattice Distortion and Magnetism of 3d-$t_{2g}$ Perovskite Oxides
• First-principles Calculation of Effective Onsite Coulomb Interaction of 3d Transition Metals: Constrained Local Density Functional Approach with Maximally Localized Wannier Function
• Calculations of Magnetic Exchange Interactions in Mott--Hubbard Systems
• Structural relaxation due to electronic correlations in the paramagnetic insulator KCuF3
• Magnetic coupling in CoCr_2O_4 and MnCr_2O_4: an LSDA+U study
• Green's function formulation of quantum defect embedding theory
• Comparing $GW$+DMFT and LDA+DMFT for the testbed material SrVO${}_3$
• Doping-driven Mott transition in the one-band Hubbard model
• A Self-consistent DFT+DMFT scheme in the Projector Augmented Wave : Applications to Cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT+U
• Coulomb Correlations in 4d and 5d Oxides from First Principles - or How Spin-Orbit Materials choose their Effective Orbital Degeneracies
• Electronic Structure of Strongly Correlated Systems Emerging from Combining Path-Integral Renormalization Group with Density Functional Approach
• Electron Correlations and the Minority-Spin Band Gap in Half-Metallic Heusler Alloys
• Computation of correlation-induced atomic displacements and structural transformations in paramagnetic KCuF3 and LaMnO3
• Doped Mott insulator as the origin of heavy Fermion behavior in LiV2O4
• Evidence for strong electronic correlations in the spectra of Sr${}_2$RuO${}_4$
• Electronic structure and magnetism in two-dimensional hexagonal 5d transition metal carbides, Tan+1Cn (n=1,2,3)
• Dual Fermion Approach to Susceptibility of Correlated Lattice Fermions
• Electronic correlations determine the phase stability of iron up to the melting temperature
• Crystal field splittings in rare earth-based hard magnets: an ab initio approach
• Slave Boson Theory of Orbital Differentiation with Crystal Field Effects: Application to UO${}_2$
• Site-Selective Electronic Correlation in alpha-Plutonium Metal
• Spectral Properties of delta-Plutonium: Sensitivity to 5f Occupancy
• Time Dependent Density Functional Theory meets Dynamical Mean Field Theory: Real-Time Dynamics for the 3D Hubbard model
• Dynamical correlations and screened exchange on the experimental bench: spectral properties of the cobalt pnictide BaCo2As2
• Subspace representations in ab initio methods for strongly correlated systems
• Dynamical Screening Effects in Correlated Electron Materials -- A Progress Report on Combined Many-Body Perturbation and Dynamical Mean Field Theory: "GW+DMFT"
• General DFT++ method implemented with projector augmented waves: Electronic structure of SrVO${}_3$ and the Mott Transition in Ca${}_{2-x}$Sr${}_x$RuO${}_4$
• Metal-Insulator Transition and Lattice Instability of Paramagnetic V2O3
• Phase diagram of nickelate superconductors calculated by dynamical vertex approximation
• First-principles Hubbard U and Hund's J corrected approximate density-functional theory predicts an accurate fundamental gap in rutile and anatase TiO2
• Self-consistent site-dependent DFT+$U$ study of stoichiometric and defective SrMnO${}_3$
• Combined local-density and dynamical mean field theory calculations for the compressed lanthanides Ce, Pr, and Nd
• Magnetic Collapse and the Behavior of Transition Metal Oxides at High Pressure
• Orbital Selective Pressure-Driven Metal-Insulator Transition in FeO from Dynamical Mean-Field Theory
• Metal-insulator transition and local-moment collapse in FeO under pressure
• Unconventional magnetism as a consequence of the charge disproportionation and the molecular orbital formation in Ba4Ru3O10
• Local moment versus Kondo behavior of the 4f-electrons in rare-earth iron oxypnictides
• Ferromagnetism and Metal-Insulator Transition in the Disordered Hubbard Model
• Dynamical vertex approximation for nanoscopic systems
• Hierarchical equations of motion for impurity solver in dynamical mean-field theory
• Microscopic nature of correlations in multi-orbital AFe2As2 (A=K, Rb, Cs): Hund's coupling versus Coulomb repulsion
• Ab-Initio self-energy embedding for the photoemission spectra of NiO and MnO
• Rare-Earth vs. Heavy Metal Pigments and their Colors from First Principles
• Topological Hall effect in the antiferromagnetic Dirac semimetal EuAgAs
• First-principle Wannier functions and effective lattice fermion models for narrow-band compounds
• Self-Consistent Green Function Embedding for Advanced Electronic Structure Methods Based on a Dynamical Mean-Field Concept
• Dynamical mean-field approach to materials with strong electronic correlations
• Magnetism of iron and nickel from rotationally invariant Hirsch-Fye quantum Monte Carlo calculations
• Towards a full ab initio theory of strong electronic correlations in nanoscale devices
• First-principles Calculation of Atomic Forces and Structural Distortions in Strongly Correlated Materials
• ComDMFT: a Massively Parallel Computer Package for the Electronic Structure of Correlated-Electron Systems
• Correlated materials design: prospects and challenges
• Importance of interorbital charge transfers for the metal-to-insulator transition of BaVS${}_3$
• Correlation-driven topological Fermi surface transition in FeSe
• Strength of correlations in pnictides and its assessment by theoretical calculations and spectroscopy experiments
• Model Hamiltonian parameters for half-metallic ferromagnets NiMnSb and CrO2
• Tunable spin transport in CrAs: role of correlation effects
• Ferro-octupolar order and low-energy excitations in d${}^2$ double perovskites of Osmium
• Self-consistent ladder D$\Gamma$A approach
• Quantum Monte Carlo study for multiorbital systems with preserved spin and orbital rotational symmetries
• Decoupling of graphene from Ni(111) via oxygen intercalation
• Effective crystal field and Fermi surface topology: a comparison of d- and dp-orbital models
• Active role of the nonmagnetic cations in magnetic interactions for the double-perovskite Sr2BOsO6 (B=Y, In, Sc)
• Random Phase Approximation for gapped systems: role of vertex corrections and applicability of the constrained random phase approximation
• Poor Man's Understanding of Kinks Originating from Strong Electronic Correlations
• Correlated adatom trimer on metal surface: A continuous time quantum Monte Carlo study
• DCA${}^{+}$: Dynamical Cluster Approximation with continuous lattice self-energy
• Correlated electronic structure and chemical bonding of Ce pnictides and gamma-Ce
• Half-metallic ferromagnetism induced by dynamic electron correlations in VAs
• The effects of k-dependent self-energy in the electronic structure of correlated materials
• Multiconfiguration time-dependent Hartree impurity solver for nonequilibrium dynamical mean-field theory
• Ab initio calculations with the dynamical vertex approximation
• Charge self-consistency in density functional theory + dynamical mean field theory: k-space reoccupation and orbital order
• Correlations turn electronic structure of finite-layer nickelates upside down
• Electronic structure of pristine and Ni-substituted LaFeO${}_3$ from near edge x-ray absorption fine structure experiments and first-principles simulations
• Onset of Magnetic Order in Strongly-Correlated Systems from ab initio Electronic Structure Calculations: Application to Transition Metal Oxides
• Enhancement of the Na${}_x$CoO${}_2$ thermopower due to electronic correlations
• Electronic structure and magnetic properties of higher-order layered nickelates: La${}_{n+1}$Ni${}_n$O${}_{2n+2}$ ($n=4-6$)
• Multiplets Matter: The Electronic Structure of Rare-Earth Semiconductors and Semimetals
• Electronic structure of single layer 1T-NbSe${}_2$: interplay of lattice distortions, non-local exchange, and Mott-Hubbard correlations
• Fermion-boson vertex within Dynamical Mean-Field Theory
• Quantum Boltzmann equation for strongly correlated systems: comparison to dynamical mean field theory
• Bandstructure meets many-body theory: The LDA+DMFT method
• Optical Properties of Correlated Materials -- or Why Intelligent Windows may look Dirty
• Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO
• Strain-induced insulator-to-metal transition in LaTiO3 within DFT+DMFT
• Electronic correlations and transport in iron at Earth's core conditions
• The phonon softening due to melting of the ferromagnetic order in elemental iron
• Correlation effects in electronic structure of PuCoGa5
• Block Lanczos density-matrix renormalization group method for general Anderson impurity models: Application to magnetic impurity problems in graphene
• Ab initio Derivation of Low-Energy Model for Alkali-Cluster-Loaded Sodalites
• Consistent LDA'+DMFT -- an unambiguous way to avoid double counting problem: NiO test
• Screened moments and absence of ferromagnetism in FeAl
• Two-site fluctuations and multipolar superexchange interactions in strongly correlated systems
• Projective Quantum Monte Carlo Method for the Anderson Impurity Model and its Application to Dynamical Mean Field Theory
• "Exhaustion" Physics in the Periodic Anderson Model using Iterated Perturbation Theory
• Effect of electron correlations on the electronic structure and phase stability of FeSe upon lattice expansion
• Interplay between multipolar spin interactions, Jahn-Teller effect and electronic correlation in a $J_{eff}=\frac{3}{2}$ insulator
• Realistic modeling of the electronic structure and the effect of correlations for Sn/Si(111) and Sn/Ge(111) surfaces
• Hubbard interactions in iron-based pnictides and chalcogenides: Slater parametrization, screening channels and frequency dependence
• Correlation effects in transport properties of interacting nanostructures
• A simplified method for the computation of correlation effects on the band structure of semiconductors
• Spectral functions of Sr${}_2$IrO${}_4$: theory versus experiment
• Low-energy effective Hamiltonians for correlated electron systems beyond density functional theory
• Screened exchange dynamical mean field theory and its relation to density functional theory: SrVO3 and SrTiO3
• Rotationally-Invariant Exchange Interaction: The Case of Paramagnetic Iron
• Dynamical Mean-Field Theory for Molecules and Nanostructures
• Competing itinerant and localized states in strongly correlated BaVS${}_3$
• Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide
• Correlation strength, Lifshitz transition and the emergence of a two- to three-dimensional crossover in FeSe under pressure
• Electronic structure of rare-earth mononitrides: quasiatomic excitations and semiconducting bands
• Quantum-embedding description of the Anderson lattice model with the ghost Gutzwiller Approximation
• Mechanism of structural phase transitions in KCrF3
• Importance of conduction electron correlation in a Kondo lattice, Ce2CoSi3
• Sr${}_2$(Ba${}_2$)VO${}_4$ under pressure -- an orbital switch and potential $d^1$ superconductor
• Orbital-order melting in rare-earth manganites: the role of super-exchange
• Cluster dynamical mean field theory of quantum phases on a honeycomb lattice
• LDA+DMFT Spectral Functions and Effective Electron Mass Enhancement in Superconductor LaFePO
• Strong Coupling Solver for the Quantum Impurity Model
• Momentum-dependent susceptibilities and magnetic exchange in bcc iron from supercell DMFT calculations
• Dynamical Mean-Field Theory on the Real-Frequency Axis: p-d Hybridizations and Atomic Physics in SrMnO${}_3$
• Parquet approximation for molecules: spectrum and optical conductivity of the Pariser-Parr-Pople model
• Towards ab initio calculations with the dynamical vertex approximation
• Paraorbital ground state of trivalent Ni ion in LiNiO${}_2$ from DFT+DMFT calculations
• Suppression of magnetism under pressure in FeS: a LDA+DMFT study
• Cubic interaction parameters for t2g Wannier orbitals
• Benchmark for Ab Initio Prediction of Magnetic Structures based on Cluster-Multipole Theory
• Intrinsically weak magnetic anisotropy of cerium in potential hard-magnetic intermetallics
• Pressure-driven metal-insulator transition in BiFeO${}_3$ from Dynamical Mean-Field Theory
• Including many-body screening into self-consistent calculations: Tight-binding model studies with the Gutzwiller approximation
• Hidden order and multipolar exchange striction in a correlated f-electron system
• A new symmetry-based framework for discovering minimum energy pathways
• Decoupling method for dynamical mean field theory calculations
• The Numerical Renormalization Group Method for correlated electrons
• Experimental evidence for the importance of Hund's exchange interaction for the incoherence of the charge carriers in iron-based superconductors
• Localization of strongly correlated electrons as Jahn-Teller polarons in manganites
• Metal-insulator transition in CaVO${}_3$ thin films: interplay between epitaxial strain, dimensional confinement, and surface effects
• Multi-valuedness of the Luttinger-Ward functional in the Fermionic and Bosonic System with Replicas
• Large effects of subtle electronic correlations on the energetics of vacancies in alpha-Fe
• Interpolative Approach for Solving the Anderson Impurity Model
• Transmission through correlated Cu${}_n$CoCu${}_n$ heterostructures
• Tetragonal and collapsed-tetragonal phases of CaFe2As2 -- a view from angle-resolved photoemission and dynamical mean field theory
• Effects of electronic correlations and disorder on the thermopower of NaxCoO2
• Auxiliary Field Quantum Monte Carlo for Multiband Hubbard Models: Controlling the Sign and Phase Problems to Capture Hund's Physics
• Uncovering the Origin of Divergence in the CsM(CrO${}_4$)${}_2$ (M = La, Pr, Nd, Sm, Eu; Am) Family through Examination of the Chemical Bonding in a Molecular Cluster and by Band Structure Analysis
• Nonlocal correlations in the vicinity of the $\alpha$-$\gamma$ phase transition in iron within a DMFT plus spin-fermion model approach
• Wavefunctions, electronic localization and bonding properties for correlated materials beyond the Kohn-Sham formalism
• Multiplet effects in orbital and spin ordering phenomena: A hybridization-expansion quantum impurity solver study
• Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
• Importance of ligand on-site interactions for the description of Mott-insulators in DFT+DMFT
• Doping-driven Mott transition in La_{1-x}Sr_xTiO_3 via simultaneous electron and hole doping of t2g subbands
• Magnetic susceptibility of Ce: an LDA+DMFT study
• Formation of an unconventional Ag valence state in Ag2NiO2
• Fock space embedding theory for strongly correlated topological phases
• Optical Absorption Study by Ab initio Downfolding Approach: Application to GaAs
• Hall and Faraday effects in interacting multi-band systems with arbitrary band topology and spin-orbit coupling
• Effective model for electronic properties of the quasi one-dimensional purple bronze Li0.9Mo6O17 based on ab-initio calculations
• Dynamical correlations in single-layer CrI${}_3$
• Electronic and Magnetic State of LaMnO${}_3$ Epitaxially Strained on SrTiO${}_3$: Effect of Local Correlation and Non-local Exchange
• Surface effects on the Mott-Hubbard transition in archetypal V${}_2$O${}_3$
• Two-Particle Self-Consistent method for the multi-orbital Hubbard model
• Efficient treatment of molecular excitations in the liquid phase environment via stochastic many-body theory
• Microscopic origin of the linear temperature increase of the magnetic susceptibility of BaFe${}_2$As${}_2$
• Correlated electronic structure, orbital-dependent correlations, and Lifshitz transition in tetragonal FeS
• Importance of effective dimensionality in manganese pnictides
• Dynamical Mean-Field Theory of Strongly Correlated Electron Systems
• Dynamically enhanced magnetic incommensurability: Effects of local dynamics on non-local spin-correlations in a strongly correlated metal
• Benchmarking a semiclassical impurity solver for dynamical-mean-field theory: self-energies and magnetic transitions of the single-orbital Hubbard model
• Combining the Hybrid Functional Method with Dynamical Mean-Field Theory
• Theory of optically forbidden d-d transitions in strongly correlated crystals
• Quantum algorithms for scientific computing
• Exchange interactions in iron and nickel: DFT+DMFT study in paramagnetic phase
• Phase diagram and quasiparticle properties of the Hubbard model within cluster two-site DMFT
• Hidden orders in spin-orbit entangled correlated insulators
• Improvement of functionals in density functional theory by the inverse Kohn--Sham method and density functional perturbation theory
• Calculation of model Hamiltonian parameters for LaMnO_3 using maximally localized Wannier functions
• Correlated electronic structure and optical response of rare-earth-based semiconductors
• Low-Temperature Insulating Phase of the Si(111)--7$\times$7 Surface
• Evidence for strong Coulomb correlations in metallic phase of vanadium dioxide
• Phase stability and large in-plane resistivity in the 112-type iron-based superconductor Ca${}_{1-x}$La${}_x$FeAs${}_2$
• Computationally-Driven Experimental Discovery of the CeIr${}_4$In Compound
• Diagrammatic Monte Carlo Method for Impurity Models with General Interactions and Hybridizations
• Magnetic state and electronic structure of plutonium from ``first principles'' calculations
• Unusual Mott transition associated with charge-order melting in BiNiO${}_3$ under pressure
• Structure of the normal state and origin of Schottky anomaly in the correlated heavy fermion superconductor UTe2
• State-of-the-art techniques for calculating spectral functions in models for correlated materials
• Dynamical coherent-potential approximation approach to excitation spectra in 3d transition metals
• Electronic correlations in promising room-temperature superconductor Pb${}_9$Cu(PO${}_4$)${}_6$O: a DFT+DMFT study
• Magnetic properties of Fe${}_{1-x}$Ni${}_x$ alloy from CPA+DMFT perspectives
• A static quantum embedding scheme based on coupled cluster theory
• Na4IrO4: Square-Planar Coordination of a Transition Metal in d5 Configuration due to Weak On-Site Coulomb Interactions
• Bypassing the computational bottleneck of quantum-embedding theories for strong electron correlations with machine learning
• Transition from Pauli paramagnetism to Curie-Weiss behaviour in vanadium
• Local Potential Functional Embedding Theory: A Self-Consistent Flavor of Density Functional Theory for Lattices without Density Functionals
• Charge disproportionation and site-selective local magnetic moments in the post-perovskite-type Fe${}_2$O${}_3$ under ultra-high pressures
• Metal-insulator transition and local-moment collapse in negative charge-transfer CaFeO${}_3$ under pressure
• Nonadiabatic Time-Dependent Spin-Density Functional Theory for strongly correlated systems
• Cuprates, Manganites, and Cobaltites: Multielectron Approach to the Band Structure
• Derivation of the Ghost Gutzwiller Approximation from Quantum Embedding principles: the Ghost Density Matrix Embedding Theory
• The role of temperature and Coulomb correlation in stabilization of CsCl-phase in FeS under pressure
• Interplay of superexchange and vibronic effects in the hidden order of Ba${}_2$MgReO${}_6$ from first principles
• Hydrogenation driven formation of local magnetic moments in FeO${}_2$H${}_x$
• No superconductivity in Pb${}_9$Cu${}_1$(PO${}_4$)${}_6$O found in orbital and spin fluctuation exchange calculations
• Charge-Density-Wave Order in 2H-NbSe${}_2$
• Pseudogap behaviour in Bi2212: Results of Generalized DMFT Approach
• Model Hamiltonian for strongly-correlated systems: Systematic, self-consistent, and unique construction
• Electronic correlations, spectral and magnetic properties of ZrZn${}_2$
• Itinerant magnetism of chromium under pressure: a DFT+DMFT study
• Non-local correlation effects due to virtual spin-flip processes in itinerant electron ferromagnets
• Dynamical mean field theory for manganites
• A Fast Impurity Solver Based on Gutzwiller variational approach
• Ferromagnetism of transition metals and screened exchange interactions
• Minimum tracking linear response Hubbard and Hund corrected Density Functional Theory in CP2K
• Unusual Hole-doping-dependent Electronic Instability and Electron-Phonon Coupling in Infinite-layer Nickelates
• First-principles study of the Kondo physics of a single Pu impurity in a Th host
• Self-Consistent Determination of Single-Impurity Anderson Model Using Hybrid Quantum-Classical Approach on a Spin Quantum Simulator
• Exploring Coupled Cluster Green's function as a method for treating system and environment in Green's function embedding methods
• Magnetic exchange and susceptibilities in fcc iron: A supercell dynamical mean-field theory study
• Electronic correlation effects and local magnetic moments in L1${}_0$ phase of FeNi
• DFT+DMFT study of oxygen vacancies in a Mott Insulator
• Statistical error estimates in dynamical mean-field theory and extensions thereof
• Pronounced 2/3 magnetization plateau in a frustrated $S$ = 1 isolated spin-triangle compound: Interplay between Heisenberg and biquadratic exchange interactions
• Finite-temperature phase diagram of (111) nickelate bilayers
• Orbital-selective coherence-incoherence crossover and metal-insulator transition in Cu-doped NaFeAs
• Mixed spin S=1 and S=1/2 layered lattice in Cu${}_2$F${}_5$
• Ab initio prediction of magnetically dead layers in freestanding $\gamma$-Ce(111)
• Magnetic fluctuations and superconducting pairing in $\epsilon$-iron
• Multipolar ordering in the three-orbital Hubbard model
• Slave rotor approach to dynamically screened Coulomb interactions in solids
• Phase Transition in IrTe${}_2$ induced by spin-orbit coupling
• Effects of Sr doping on the magnetic properties of Sr${}_x$Ba${}_{1-x}$CoO${}_3$
• Mott transition in the asymmetric Hubbard model at half-filling within dynamical mean-field theory
• Electronic Structure Calculations with LDA+DMFT
• Electronic correlations effect on nontrivial topological fermions in CoSi
• Electronic correlations in vanadium chalcogenides: BaVSe3 versus BaVS3
• Orbital and electronic entanglement in quantum teleportation schemes
• Momentum-dependent local ansatz approach to correlated electrons
• Multipolar interactions and magnetic excitation gap in d${}^3$ spin-orbit Mott insulators
• The LDA+DMFT route to identify good thermoelectrics
• Charge transfer in LaVO${}_3$/LaTiO${}_3$ multilayers: strain-controlled dimensionality of interface metallicity between two Mott insulators
• Magnetism and charge ordering in high- and low-temperature phases of Nb2O2F3
• Many-body effects on Cr(001) surfaces: An LDA+DMFT study
• Physics behind the minimum of relative entropy measures for correlations
• Enhancement of the effective disorder potential and the thermopower in Na${}_x$CoO${}_2$ through the electron-phonon coupling
• Construction of Localized Basis for Dynamical Mean Field Theory
• Charge self-consistent density functional theory plus ghost rotationally-invariant slave-boson theory for correlated materials
• Coulomb correlation in presence of spin-orbit coupling: application to plutonium
• Orbital order in NaTiO${}_2$ : A first principles study
• Triple excitations in Green's function coupled cluster solver for studies of strongly correlated systems in the framework of self-energy embedding theory
• Phenomenological Modeling of Photoemission Spectra in Strongly Correlated Electron Systems
• Multi-body wave function of ground and low-lying excited states using unornamented deep neural networks
• Local correlations necessitate waterfalls as a connection between quasiparticle band and developing Hubbard bands
• DFT+DMFT with natural atomic orbital projectors
• Wannier-function-based constrained DFT with nonorthogonality-correcting Pulay forces in application to the reorganization effects in graphene-adsorbed pentacene
• Hidden spin-orbital hexagonal ordering induced by strong correlations in LiVS${}_2$
• Quantum Monte Carlo study of the metal to insulator transition on a honeycomb lattice with 1/r interactions
• Combining semi-local exchange with dynamical mean-field theory: electronic structure and optical response of rare-earth sesquioxides
• Self-consistent DFT+$U$+$V$ study of oxygen vacancies in SrTiO${}_3$
• Electronic structure study of vanadium spinels by using density functional theory and dynamical mean field theory
• Extending the Gutzwiller approximation to intersite interactions
• Cluster Dynamical Mean-Field Methods for d-wave Superconductors: the Role of Geometry
• Self-energy self-consistent density functional theory plus dynamical mean field theory
• Oxide Heterostructures from a Realistic Many-Body Perspective
• Magnetism trends in doped Ce-Cu intermetallics in the vicinity of quantum criticality: realistic Kondo lattice models based on dynamical mean-field theory
• Momentum-Dependent Local Ansatz Approach to the Metallic Ferromagnetism
• Impurities and other defects in correlated lattice electrons: Friedel oscillations and interference patterns
• Splitting of electronic spectrum in paramagnetic phase of itinerant ferromagnets and altermagnets
• Novel approaches to spectral properties of correlated electron materials: From generalized Kohn-Sham theory to screened exchange dynamical mean field theory
• Active Learning approach to simulations of Strongly Correlated Matter with the Ghost Gutzwiller Approximation
• Exchange interactions in itinerant magnets: the effects of local particle-hole irreducible vertex corrections and SU(2) symmetry of Hund interaction
• Weak electronic correlations in the cobalt oxychalcogenide superconductor Na2CoSe2O
• Nonquasiparticle states in half-metallic ferromagnets
• Coulomb correlations and magnetic properties of L1${}_0$ FeCo: a DFT+DMFT study
• Giant orbital magnetoresistance in the antiferromagnet CoO driven by dynamic orbital angular momentum interaction
• Magnetic behavior of the $5d^1$ Re-based double perovskite Sr${}_2$ZnReO${}_6$
• Quantitative theory of magnetic properties of elemental praseodymium
• Strong parameter renormalization from optimum lattice model orbitals
• Engineering correlated Dirac fermions and flat bands on SiC with transition-metal adatom lattices
• 5d-mediated indirect exchange and effective spin Hamiltonians in Ce triangular-lattice delafossites
• Tree tensor network impurity solver based on Cayley-tree mapping
• Linear Foundation Model for Quantum Embedding: Data-Driven Compression of the Ghost Gutzwiller Variational Space
• Thermoelectrics Near the Mott Localization-Delocalization Transition
• Multi-band D-TRILEX approach to materials with strong electronic correlations
• Polaron-driven switching of octupolar order in doped 5d${}^2$ double perovskite