Frequency-dependent local interactions and low-energy effective models from electronic structure calculations

Abstract

We propose a systematic procedure for constructing effective models of strongly correlated materials. The parameters, in particular the on-site screened Coulomb interaction U, are calculated from first principles, using the GW approximation. We derive an expression for the frequency-dependent U and show that its high frequency part has significant influence on the spectral functions. We propose a scheme for taking into account the energy dependence of U, so that a model with an energy-independent local interaction can still be used for low-energy properties.

16 pages, 5 figures

References in corpus (9)

• The GW method
• First principles approach to the electronic structure of strongly correlated systems: combining GW and DMFT
• Extended Dynamical Mean Field Theory and GW method
• Path-Integral Renormalization Group Method for Numerical Study on Ground States of Strongly Correlated Electronic Systems
• Path-Integral Renormalization Group Method for Numerical Study of Strongly Correlated Electron Systems
• Dynamic Hubbard Model
• Mott Transitions in the 2D Half-Filled Hubbard Model: Correlator Projection Method with Projective Dynamical Mean-Field Approximation
• Filling-Control Metal-Insulator Transition in the Hubbard Model Studied by the Operator Projection Method
• Electronic dynamic Hubbard model: exact diagonalization study

Cited by in corpus (476)

• Maximally localized Wannier functions: Theory and applications
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Half-metallic ferromagnets: From band structure to many-body effects
• Hubbard-corrected DFT energy functionals: the LDA+U description of correlated systems
• Strong electronic correlations from Hund's coupling
• Strength of effective Coulomb interactions in graphene and graphite
• Calculations of Hubbard U from first-principles
• Multiplet ligand-field theory using Wannier orbitals
• Diagrammatic routes to nonlocal correlations beyond dynamical mean field theory
• Hubbard parameters from density-functional perturbation theory
• Dynamical Mean-Field Theory within an Augmented Plane-Wave Framework: Assessing Electronic Correlations in the Iron Pnictide LaFeAsO
• Effective Coulomb interaction in transition metals from constrained random-phase approximation
• Hubbard U and Hund's Exchange J in Transition Metal Oxides: Screening vs. Localization Trends from Constrained Random Phase Approximation
• Comparison of Ab initio Low-Energy Models for LaFePO, LaFeAsO, BaFe2As2, LiFeAs, FeSe and FeTe: Electron Correlation and Covalency
• Screened Coulomb interaction in the maximally localized Wannier basis
• The coherence-incoherence crossover and the mass-renormalization puzzles in Sr2RuO4
• Nature of unconventional pairing in the kagome superconductors AV${}_3$Sb${}_5$
• Optimal Hubbard models for materials with nonlocal Coulomb interactions: graphene, silicene and benzene
• Theoretical evidence for strong correlations and incoherent metallic state in FeSe
• High - Temperature Superconductivity in Iron Based Layered Compounds
• Formation of 2D single-component correlated electron system and band engineering in the nickelate superconductor NdNiO2
• Self-consistent Hubbard parameters from density-functional perturbation theory in the ultrasoft and projector-augmented wave formulations
• First-Principles Study of the Honeycomb-Lattice Iridates Na2IrO3 in the Presence of Strong Spin-Orbit Interaction and Electron Correlations
• Efficient real frequency solver for dynamical mean field theory
• Model construction and a possibility of cuprate-like pairing in a new d9 nickelate superconductor (Nd,Sr)NiO2
• Ab-initio procedure for effective models of correlated materials with entangled band structure
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• Correlated electronic structure of La${}_3$Ni${}_2$O${}_7$ under pressure
• Band topology, Hubbard model, Heisenberg model, and Dzyaloshinskii-Moriya interaction in twisted bilayer WSe${}_2$
• Reduced effective spin-orbital degeneracy and spin-orbital ordering in paramagnetic transition metal oxides: Sr2IrO4 vs. Sr2RhO4
• Satellites and large doping- and temperature-dependence of electronic properties in hole-doped BaFe2As2
• Ab initio Derivation of Low-Energy Model for $\kappa$-ET Type Organic Conductors
• HP -- A code for the calculation of Hubbard parameters using density-functional perturbation theory
• High-pressure synthesis of Dirac materials: layered van der Waals bonded BeN${}_4$ polymorph
• Screened hybrid functional applied to 3d^0-->3d^8 transition-metal perovskites LaMO3 (M=Sc-Cu): influence of the exchange mixing parameter on the structural, electronic and magnetic properties
• Quantum simulations of materials on near-term quantum computers
• Screening and Non-local Correlations in the Extended Hubbard Model from Self-Consistent Combined GW and Dynamical Mean Field Theory
• Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps
• Microscopic understanding of magnetic interactions in bilayer CrI${}_3$
• Questaal: a package of electronic structure methods based on the linear muffin-tin orbital technique
• Electronic Structure Calculation by First Principles for Strongly Correlated Electron Systems
• Low-energy description of the metal-insulator transition in the rare-earth nickelates
• Ab initio Derivation of Low-energy Model for Iron-Based Superconductors LaFeAsO and LaFePO
• Nature of symmetry breaking at the excitonic insulator transition: Ta${}_2$NiSe${}_5$
• Screening of Coulomb interactions in transition metals
• Hund's metal physics: from SrNiO${}_2$ to NdNiO${}_2$
• Comparative Study of Structural and Electronic Properties of Cu-based Multinary Semiconductors
• Long-range Coulomb interactions in surface systems: a first principles description within self-consistently combined GW and dynamical mean field theory
• Quantum Embedding Theory for Strongly-correlated States in Materials
• RESPACK: An ab initio tool for derivation of effective low-energy model of material
• Unified understanding of superconductivity and Mott transition in alkali-doped fullerides from first principles
• Dynamical Screening in Correlated Electron Materials
• When strong correlations become weak: Consistent merging of $GW$ and DMFT
• Combined GW and dynamical mean field theory: Dynamical screening effects in transition metal oxides
• Crystal Hall and crystal magneto-optical effect in thin films of SrRuO${}_3$
• Self consistent GW determination of the interaction strength: application to the iron arsenide superconductors
• Low-energy models for correlated materials: bandwidth renormalization from Coulombic screening
• Combining DFT and Many-Body Methods to Understand Correlated Materials
• Wannier-function approach to spin excitations in solids
• Electronics with correlated oxides: SrVO${}_3$/SrTiO${}_3$ as a Mott transistor
• Ab initio effective Hamiltonians for cuprate superconductors
• Internal screening and dielectric engineering in magic-angle twisted bilayer graphene
• Thermopower of correlated semiconductors : application to FeAs2 and FeSb2
• Ab initio dynamical vertex approximation
• Systematically improvable multi-scale solver for correlated electron systems
• Multitier self-consistent $GW$+EDMFT
• Ab initio derivation of electronic low-energy models for C60 and aromatic compounds
• 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
• Magnetic anisotropic effects and electronic correlations in MnBi ferromagnet
• Correlation effects in total energy of transition metals and related properties
• Materials design of dynamically stable $d^9$ layered nickelates
• Dynamical screening effects in correlated materials: plasmon satellites and spectral weight transfers from a Green's function ansatz to extended dynamical mean field theory
• Covalency in transition metal oxides within all-electron Dynamical Mean Field Theory
• Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions
• Wannier Function Approach to Realistic Coulomb Interactions in Layered Materials and Heterostructures
• Finite temperature quantum embedding theories for correlated systems
• First-principles Calculation of Effective Onsite Coulomb Interaction of 3d Transition Metals: Constrained Local Density Functional Approach with Maximally Localized Wannier Function
• Thermoelectricity in correlated narrow-gap semiconductors
• Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium
• Effective Onsite Interaction for Dynamical Mean-Field Theory
• Quantum dynamical screening of the local magnetic moment in Fe-based superconductors
• The role of spin in the calculation of Hubbard $U$ and Hund's $J$ parameters from first principles
• Search for ambient superconductivity in the Lu-N-H system
• Comparing $GW$+DMFT and LDA+DMFT for the testbed material SrVO${}_3$
• 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
• Correlation effects in (111) bilayers of perovskite transition-metal oxides
• Direct theoretical evidence for weaker correlations in electron-doped and Hg-based hole-doped cuprates
• Normal state of Nd${}_{1-x}$Sr${}_x$NiO${}_2$ from self-consistent $GW$+EDMFT
• 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
• Method for calculating the electronic structure of correlated materials from a truly first-principles LDA+U scheme
• Crystal field splittings in rare earth-based hard magnets: an ab initio approach
• Ab initio downfolding for electron-phonon coupled systems: constrained density-functional perturbation theory (cDFPT)
• Spin state of negative charge-transfer material SrCoO3
• Ab initio two-dimensional multiband low-energy models of EtMe_3Sb[Pd(dmit)_2]_2 and κ-(BEDT-TTF)_2Cu(NCS)_2 with comparisons to single-band models
• Generalized dynamical mean-field theory in physics of strongly correlated systems
• Merging GW with DMFT and non-local correlations beyond
• Subspace representations in ab initio methods for strongly correlated systems
• Ab-initio calculation of the effective on-site Coulomb interaction parameters for half-metallic magnets
• Dynamical Screening Effects in Correlated Electron Materials -- A Progress Report on Combined Many-Body Perturbation and Dynamical Mean Field Theory: "GW+DMFT"
• Dynamical screening in correlated electron systems - from lattice models to realistic materials
• Towards near-term quantum simulation of materials
• Influence of Fock exchange in combined many-body perturbation and dynamical mean field theory
• Competing Coulomb and electron-phonon interactions in NbS${}_2$
• Microscopic origin of magnetism in monolayer $3d$ transition metal dihalides
• Strain-Engineering Mott-Insulating La${}_2$CuO${}_4$
• d- and f-orbital correlations in the REFeAsO compounds
• Effective Hamiltonian for cuprate superconductors derived from multi-scale ab initio scheme with level renormalization
• Strength of effective Coulomb interaction in two-dimensional transition-metal Halides MX${}_2$ and MX${}_3$ (M=Ti, V, Cr, Mn, Fe, Co, Ni; X=Cl, Br, I)
• Dynamical Mean Field Studies of Infinite Layer Nickelates: Physics Results and Methodological Implications
• On the limitations of cRPA downfolding
• Correlation induced spin freezing transition in FeSe: a dynamical mean field study
• Attractive electron-electron interactions from internal screening in magic angle twisted bilayer graphene
• Enhancing superconductivity in A3C60 fullerides
• Exotic s-wave superconductivity in alkali-doped fullerides
• The role of screening in the density functional applied on transition metal defects in semiconductors
• Mechanisms and origins of half-metallic ferromagnetism in CrO2
• Rigorous ab initio quantum embedding for quantum chemistry using Green's function theory: screened interaction, non-local self-energy relaxation, orbital basis, and chemical accuracy
• Importance of d-p Coulomb interaction for high T${}_C$ cuprates and other oxides
• Dynamical screening in La2CuO4
• Dynamics of screening in photo-doped Mott insulators
• Rare-Earth vs. Heavy Metal Pigments and their Colors from First Principles
• Electronic properties and magnetism of iron at the Earth's inner core conditions
• Kondo effect and spin quenching in high-spin molecules on metal substrates
• Accurate electronic properties and intercalation voltages of olivine-type Li-ion cathode materials from extended Hubbard functionals
• Derivation of Static Low-Energy Effective Models by ab initio Downfolding Method without Double Counting of Coulomb Correlations: Application to SrVO3, FeSe and FeTe
• Pulay forces in density-functional theory with extended Hubbard functionals: From nonorthogonalized to orthogonalized manifolds
• Self-interaction Corrected Local Spin Density Theory of 5f Electron Localization in Actindes
• First-principle Wannier functions and effective lattice fermion models for narrow-band compounds
• Towards a full ab initio theory of strong electronic correlations in nanoscale devices
• ComDMFT: a Massively Parallel Computer Package for the Electronic Structure of Correlated-Electron Systems
• Experimental and first-principles studies of magnetism and magnetoelectric effect in Co4Nb2O9 and Co4Ta2O9
• Quantum transport simulation scheme including strong correlations and its application to organic radicals adsorbed on gold
• A route to room temperature ferromagnetic ultrathin SrRuO${}_3$ films
• Reliability and applicability of magnetic force linear response theory: Numerical parameters, predictability, and orbital resolution
• Mott Transition and Phase Diagram of $\kappa$-(BEDT-TTF)2Cu(NCS)2 Studied by Two-Dimensional Model Derived from Ab initio Method
• Database, Features, and Machine Learning Model to Identify Thermally Driven Metal-Insulator Transition Compounds
• Orbital Ordering and Magnetic Interactions in BiMnO${}_3$
• Pressure dependence of dynamically screened Coulomb interactions in NiO: Effective Hubbard, Hund, intershell and intersite components
• Lifshitz transition driven by spin fluctuations and spin-orbit renormalization in NaOsO${}_3$
• Fingerprints of Spin-Orbital Physics in Crystalline O${}_2$
• Titanium Nitride - a correlated metal at the threshold of a Mott transition
• Simulating the electronic structure of spin defects on quantum computers
• Model Hamiltonian parameters for half-metallic ferromagnets NiMnSb and CrO2
• Energetics of the coupled electronic-structural transition in the rare-earth nickelates
• Local Hamiltonians for quantitative Green's function embedding methods
• Crucial role of out-of-plane Sb-$p$ orbitals in Van Hove singularity formation and electronic correlation for superconducting Kagome metal CsV${}_3$Sb${}_5$
• Relevance of complete Coulomb interaction matrix for the Kondo problem: Co impurity on Cu(111)
• Realistic many-body models for Manganese Monoxide under pressure
• Theoretical investigation into the possibility of very large moments in Fe16N2
• Spectral properties of transition metal pnictides and chalcogenides: angle-resolved photoemission spectroscopy and dynamical mean field theory
• Electronic and magnetic properties of the RuX${}_3$ (X=Cl, Br, I) family: Two siblings -- and a cousin?
• Downfolded Self-Energy of Many-Electron Systems
• Accuracy of downfolding based on the constrained random phase approximation
• Dynamical mean-field theory of photoemission spectra of actinide compounds
• Dielectric tunability of magnetic properties in orthorhombic ferromagnetic monolayer CrSBr
• Magnetic exchange coupling in cuprate-analog $d^9$ nickelates
• Random Phase Approximation for gapped systems: role of vertex corrections and applicability of the constrained random phase approximation
• Interplay of nematic and magnetic orders in FeSe under pressure
• Covalency and the metal-insulator transition in titanate and vanadate perovskites
• Correlated electronic structures and unconventional superconductivity in bilayer nickelate heterostructures
• Renormalization of effective interactions in a negative charge-transfer insulator
• Ab initio downfolding study of the iron-based ladder superconductor BaFe${}_2$S${}_3$
• Strength of the Effective Coulomb Interaction at Metal and Insulator Surfaces
• Theory of $L$-edge spectroscopy of strongly correlated systems
• Ab initio calculations with the dynamical vertex approximation
• Ab Initio Study on Superconductivity and Inhomogeneity in Hg-based Cuprate Superconductor
• The effects of k-dependent self-energy in the electronic structure of correlated materials
• Electronic structure of pristine and Ni-substituted LaFeO${}_3$ from near edge x-ray absorption fine structure experiments and first-principles simulations
• First principles vs second principles: Role of charge self-consistency in strongly correlated systems
• Turbulent hydrodynamics in strongly correlated Kagome metals
• Fermion-boson vertex within Dynamical Mean-Field Theory
• Screening from $e_g$ states and antiferromagnetic correlations in $d^{(1,2,3)}$ perovskites: A $GW$+EDMFT investigation
• Towards a first-principles determination of effective Coulomb interactions in correlated electron materials: Role of intershell interactions
• Small Polarons in Transition Metal Oxides
• Spin-state transition and spin-polaron physics in cobalt oxide perovskites: ab initio approach based on quantum chemical methods
• First-Principles Study of Two-Dimensional Ferroelectrics Using Self-Consistent Hubbard Parameters
• From real materials to model Hamiltonians with density matrix downfolding
• Optical Properties of Correlated Materials -- or Why Intelligent Windows may look Dirty
• What about U on Surfaces? - Extended Hubbard Models for Adatom Systems from First Principles
• Orbital magnetization of insulating perovskite transition-metal oxides with the net ferromagnetic moment in the ground state
• Orbital-resolved DFT+U for molecules and solids
• Validity and limitations of the superexchange model for the magnetic properties of Sr2IrO4 and Ba2IrO4 mediated by the strong spin-orbit coupling
• Strain induced metal-insulator transition in ultrathin films of SrRuO${}_3$
• The phonon softening due to melting of the ferromagnetic order in elemental iron
• DFT+DMFT calculations of the complex band and tunneling behavior for the transition metal monoxides MnO, FeO, CoO and NiO
• First-Principles Calculation of Spin and Orbital Contributions to Magnetically Ordered Moments in Sr${}_2$IrO${}_4$
• Ab initio Derivation of Low-Energy Model for Alkali-Cluster-Loaded Sodalites
• Effective Coulomb interactions in solids under pressure
• Orbital ordering induced ferroelectricity in SrCrO3
• Electronic Structure of Novel Superconductor Ca4Al2O6Fe2As2
• Signatures of bosonic excitations in high-harmonic spectra of Mott insulators
• Ab initio calculation of the effective Coulomb interactions in MX2 (M=Ti, V, Cr, Mn, Fe, Co, Ni; X=S, Se, Te): intrinsic magnetic ordering and Mott insulating phase
• Nonconventional screening of Coulomb interaction in two-dimensional semiconductors and metals: A comprehensive cRPA study of MX2 (M=Mo, W, Nb, Ta; X=S, Se, Te)
• Hubbard interactions in iron-based pnictides and chalcogenides: Slater parametrization, screening channels and frequency dependence
• Superconductivity assisted by inter-layer pair hopping in multi-layered cuprates
• Consistent LDA'+DMFT approach to electronic structure of transition metal oxides: charge transfer insulators and correlated metals
• Density-matrix based determination of low-energy model Hamiltonians from ab initio wavefunctions
• Ab initio phonon self-energies and fluctuation diagnostics of phonon anomalies: Lattice instabilities from Dirac pseudospin physics in transition metal dichalcogenides
• $Ab$ $initio$ low-energy effective Hamiltonians for high-temperature superconducting cuprates Bi${}_2$Sr${}_2$CuO${}_6$, Bi${}_2$Sr${}_2$CaCu${}_2$O${}_8$, HgBa${}_2$CuO${}_4$ and CaCuO${}_2$
• Strain-induced tuning of the electronic Coulomb interaction in 3d transition metal oxide perovskites
• Spectral functions of Sr${}_2$IrO${}_4$: theory versus experiment
• Phonon Self-Energy Corrections: To Screen, or Not to Screen
• Dynamical configuration interaction: Quantum embedding that combines wave functions and Green's functions
• Truncated atomic plane wave method for the subband structure calculations of Moiré systems
• Low-energy effective Hamiltonians for correlated electron systems beyond density functional theory
• Monolayer Kagome Metals AV${}_3$Sb${}_5$
• QSGW+DMFT: an electronic structure scheme for the iron pnictides and beyond
• Full versus quasi-particle self consistency in vertex corrected GW approaches
• Effect of the double-counting functional on the electronic and magnetic properties of half-metallic magnets using the GGA+U method
• Microscopic toy model for magnetoelectric effect in polar Fe${}_2$Mo${}_3$O${}_8$
• Charge density functional plus $U$ theory of LaMnO${}_3$: Phase diagram, electronic structure, and magnetic interaction
• Improved Description of Perovskite Oxide Crystal Structure and Electronic Properties using Self-Consistent Hubbard $U$ Corrections from ACBN0
• Dynamical screening in strongly correlated metal SrVO3
• The Wannier Function Software Ecosystem for Materials Simulations
• Downfolding from Ab Initio to Interacting Model Hamiltonians: Comprehensive Analysis and Benchmarking of the DFT+cRPA Approach
• Photo-induced nonequilibrium states in Mott insulators
• From basic properties to the Mott design of correlated delafossites
• Electron correlations in cubic paramagnetic perovskite Sr(V,Mn)O${}_3$ -- Results from fully self-consistent self-energy embedding calculations
• Quantum spin liquid and cluster Mott insulator phases in the Mo${}_3$O${}_8$ magnets
• Microscopic theory of electric polarization induced by skyrmionic order in GaV${}_4$S${}_8$
• Strongly correlated double Dirac fermions
• Dynamically screened Coulomb interaction in the parent compounds of hole-doped cuprates, trends and exceptions
• Realistic theory of electronic correlations in nanoscopic systems
• Ab initio Studies of Magnetism in the Iron Chalcogenides FeTe and FeSe
• Electron-Hole Liquids in Transition Metal Oxide Heterostructures
• Magnetic Properties of Ab initio Model for Iron-Based Superconductors LaFeAsO
• Ground State Properties and Optical Conductivity of the Transition Metal Oxide $\mathrm{S}{\mathrm{r}}_2\mathrm{V}{\mathrm{O}}_4$
• A detailed electronic structure study of Vanadium metal by using different beyond-DFT methods
• Transition-Metal Oxide (111) bilayers
• Efficient vertex parametrization for the constrained functional renormalization group for effective low-energy interactions in multiband systems
• Constrained Random Phase Approximation of the effective Coulomb interaction in lattice models of twisted bilayer graphene
• The (extended) dynamical mean field theory combined with the two-particle irreducible functional renormalization-group approach as a tool to study strongly-correlated systems
• Charge Density Wave and Ferromagnetism in Intercalated CrSBr
• Dipole matrix element approach vs. Peierls approximation for optical conductivity
• Effective interactions in multi-band systems from constrained summations
• Systematic Quantum Cluster Typical Medium Method For the Study of Localization in Strongly Disordered Electronic Systems
• Interacting topological quantum chemistry of Mott atomic limits
• Towards ab initio calculations with the dynamical vertex approximation
• Ab initio Low-Dimensional Physics Opened Up by Dimensional Downfolding: Application to LaFeAsO
• Rigorous screened interactions for realistic correlated electron systems
• Cubic interaction parameters for t2g Wannier orbitals
• A $j_{\mathrm{eff}}=1/2$ Kitaev material on the triangular lattice: The case of NaRuO${}_2$
• First-Principles Computation of YVO3; Combining Path-Integral Renormalization Group with Density-Functional Approach
• Including many-body screening into self-consistent calculations: Tight-binding model studies with the Gutzwiller approximation
• Spin dependence of ferroelectric polarization in the double exchange model for manganites
• Gutzwiller Density Functional Theory: a formal derivation and application to ferromagnetic nickel
• Self-consistent linear response for the spin-orbit interaction related properties
• Multiple electron-hole scattering effect on quasiparticle properties in a homogeneous electron gas
• Microscopic Theory of Superconducting Phase Diagram in Infinite-Layer Nickelates
• Screening in orbital-density-dependent functionals
• Localised Magnetism in 2D Electrides
• Effect of electron-phonon interactions on orbital fluctuations in iron-based superconductors
• Is reduced-density-matrix functional theory a suitable vehicle to import explicit correlations into density-functional calculations?
• Electronic correlation strength of inorganic electrides from first principles
• Experimental evidence for the importance of Hund's exchange interaction for the incoherence of the charge carriers in iron-based superconductors
• A quantum embedding theory in the screened Coulomb interaction: Combining configuration interaction with GW/BSE
• Low-energy effective interactions beyond the constrained random-phase approximation by the functional renormalization group
• Extending Density Matrix Embedding: A Static Two-Particle Theory
• Hund's physics and the magnetic ground state of CrOX (X = Cl, Br)
• Comparative study of first-principles approaches for effective Coulomb interaction strength $U_{\mathrm{eff}}$ between localized $f$-electrons: lanthanide metals as an example
• A computational method to estimate spin-orbital interaction strength in solid state systems
• Effective Coulomb interaction in actinides from linear response approach
• Tetragonal and collapsed-tetragonal phases of CaFe2As2 -- a view from angle-resolved photoemission and dynamical mean field theory
• Transmission through correlated Cu${}_n$CoCu${}_n$ heterostructures
• Downfolding electron-phonon Hamiltonians from ab-initio calculations: application to K${}_3$Picene
• Ab-initio Low-Energy Model of Transition-Metal-Oxide Heterostructure LaAlO3/SrTiO3
• Derivation of the spin Hamiltonians for Fe in MgO
• Anisotropic Correlated Electronic Structure of Colossal Thermopower Marcasite FeSb${}_2$
• Magnetic Compton profiles of Fe and Ni corrected by dynamical electron correlations
• The AbinitioD$\Gamma$A Project v1.0: Non-local correlations beyond and susceptibilities within dynamical mean-field theory
• Variational solution of the T-matrix integral equation
• Multiband Effects on Superconducting Instabilities Driven by Electron-Electron Interactions
• Many-body calculations for periodic materials via quantum machine learning
• Dynamical mean-field study of Vanadium diselenide monolayer ferromagnetism
• GW quasiparticle calculations with spin-orbit coupling for the light actinides
• Double-expansion impurity solver for multiorbital models with dynamically screened U and J
• Oxygen Vacancies in Strontium Titanate: a DFT+DMFT study
• Optical Absorption Study by Ab initio Downfolding Approach: Application to GaAs
• Ab initio Derivation of Low-Energy Hamiltonians for Systems with Strong Spin-Orbit Interaction and Its Application to Ca5Ir3O12
• Realization of anisotropic compass model on the diamond lattice of Cu${}^{2+}$ in CuAl${}_2$O${}_4$
• Bandwidth renormalization due to the intersite Coulomb interaction
• Electronic Correlation and Geometrical Frustration in Molecular Solids -- A Systematic ab initio Study of ${\beta }^{\prime }$-$X$[Pd(dmit)${}_2$]${}_2$
• Pressure-Driven 5$f$ Localized-Itinerant Transition and Valence Fluctuation in Californium
• Derivation of the t-J model for finite doping
• Dynamical correlations in single-layer CrI${}_3$
• Berry Curvature Signatures in Chiroptical Excitonic Transitions
• Functional renormalization group study of an eight-band model for the iron arsenides
• Ferromagnetic kinetic exchange interaction in magnetic insulators
• Dynamical correlation energy of metals in large basis sets from downfolding and composite approaches
• Magnetization induced local electric dipoles and multiferroic properties of Ba2CoGe2O7
• $Ab$ $initio$ derivation and exact-diagonalization analysis of low-energy effective Hamiltonians for ${\beta }^{\prime }$-X[Pd(dmit)${}_2$]${}_2$
• Competition between antiferromagnetic and charge density wave fluctuations in the extended Hubbard model
• Quantification of Coulomb Interactions in layered Lithium and Sodium Battery Cathode Materials
• FeGe as a building block for the kagome 1:1, 1:6:6, and 1:3:5 families: hidden d-orbital decoupling of flat band sectors, effective models and interaction Hamiltonians
• Magnetically induced polarization in centrosymmetric bonds
• Advances in Quantum Defect Embedding Theory
• Exploring the role of nonlocal Coulomb interactions in perovskite transition metal oxides
• Effect of Hubbard U on the construction of low energy Hamiltonians for LaMnO_3 via maximally localized Wannier functions
• Stabilization of Topological Insulator Emerging from Electron Correlations on Honeycomb Lattice and Its Possible Relevance in Twisted Bilayer Graphene
• Charge expulsion, charge inhomogeneity and phase separation in dynamic Hubbard models
• Odd-frequency pairing inherent in Bogoliubov Fermi liquid
• Interplay between band structure and Hund's correlation to increase T${}_c$ in FeSe
• On-site and inter-site Hubbard corrections in magnetic monolayers: The case of FePS${}_3$ and CrI${}_3$
• Dynamical mean-field theory for the Hubbard-Holstein model on a quantum device
• Three Jahn-Teller states of matter in the spin-crossover system Mn(taa)
• Coulomb Engineering of two-dimensional Mott materials
• Ferromagnetic ferroelectricity due to the Kugel-Khomskii mechanism of the orbital ordering assisted by atomic Hund's second rule effects
• Electronic correlations in Fe at Earth's inner core conditions: effect of doping with Ni
• Interacting-bath dynamical embedding for capturing non-local electron correlation in solids
• Skyrmionic order and magnetically induced polarization change in lacunar spinel compounds GaV${}_4$S${}_8$ and GaMo${}_4$S${}_8$: comparative theoretical study
• Optimization strategies developed on NiO for Heisenberg exchange coupling calculations using projector augmented wave based first-principles DFT+U+J
• A novel continuous time quantum Monte Carlo solver for dynamical mean field theory in the compact Legendre representation
• First-principles studies of spin-orbital physics in pyrochlore oxides
• Investigation of the effective interactions for the Emery model by the constrained random-phase approximation and constrained functional renormalization group
• Model-mapped RPA for determining the effective Coulomb interaction
• Noncollinear DFT+$U$ and Hubbard parameters with fully-relativistic ultrasoft pseudopotentials
• Superexchange theory of electronic polarization driven by relativistic spin-orbit interaction at the half-filling
• DFT+$U$ within the framework of linear combination of numerical atomic orbitals
• Effective three-particle interactions in low-energy models for multiband systems
• Studying the occupied and unoccupied electronic structure of LaCoO${}_3$ by using DFT+embedded DMFT method with the calculated value of $\text{U}$
• Hidden, one-dimensional, strongly nested, and almost half-filled Fermi surface in Ba${}_2$CuO${}_{3+y}$ superconductors
• Correlated electronic structure of Pb${}_{10-x}$Cu${}_x$(PO4)${}_6$O
• Electronic Correlations in Vanadium Revealed by Electron-Positron Annihilation Measurements
• Dynamical Jahn--Teller instability in metallic fullerides
• Resource estimations for the Hamiltonian simulation in correlated electron materials
• Linear response theories for interatomic exchange interactions
• Model-mapped random phase approximation to evaluate superconductivity in the fluctuation exchange approximation from first principles
• Dynamical Mean Field Theory for Diatomic Molecules and the Exact Double Counting
• Electronic correlations in dense iron: from moderate pressure to Earth's core conditions
• Plasmonic Quantum Dots in Twisted Bilayer Graphene
• Linear behavior of the optical conductivity and incoherent charge transport in BaCoS2
• Photo-induced charge-transfer renormalization in NiO
• Doubly screened Coulomb correction approach for strongly correlated systems
• Model Hamiltonian for strongly-correlated systems: Systematic, self-consistent, and unique construction
• Comprehensive $ab$ $initio$ investigation of the phase diagram of quasi-one-dimensional molecular solids
• Superconductivity in bilayer $t$-$t^{\prime }$ Hubbard models
• Minimum tracking linear response Hubbard and Hund corrected Density Functional Theory in CP2K
• Fully {\it ab-initio} electronic structure of Ca${}_2$RuO${}_4$
• LiV2O4: Hund-Assisted Orbital-Selective Mottness
• First-principles study of magnetism and electric field effects in 2D systems
• Material-dependent screening of Coulomb interaction in single-layer cuprates
• Absence of halfmetallicity in defect-free Cr, Mn-delta-doped Digital Magnetic Heterostructures
• Fingerprints of spin-current physics on magnetoelectric response in the spin-$1/2$ magnet Ba${}_2$CuGe${}_2$O${}_7$
• Strain-Tuned Magnetic Frustration in a Square Lattice $J_1$-$J_2$ Material
• First-principles study of dielectric properties of ferroelectric perovskite oxides with on-site and inter-site Hubbard interactions
• Interplanar stiffness in defect-free monocrystalline graphite
• The Mott transition in the 5d${}^1$ compound Ba${}_2$NaOsO${}_6:$ a DFT+DMFT study with PAW spinor projectors
• Ab initio electron-lattice downfolding: potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials
• Momentum space anisotropy of electronic correlations in Fe and Ni - an analysis of magnetic Compton profiles
• Superconductivity arising from layer-differentiation in multi-layer cuprates
• Electronic structure correspondence of singlet-triplet scale separation in strained Sr2RuO4
• Modeling of complex oxide materials from the first principles: systematic applications to vanadates RVO3 with distorted perovskite structure
• Constraints on the total coupling strength to bosons in iron based superconductors
• Interface tool from Wannier90 to RESPACK: wan2respack
• $\text{Ab initio}$ derivation of effective Hamiltonian for La${}_2$CuO${}_4$/La${}_{1.55}$Sr${}_{0.45}$CuO${}_4$ heterostructure
• First-principles Hubbard parameters with automated and reproducible workflows
• Single-site DFT+DMFT for vanadium dioxide using bond-centered orbitals
• Ab initio Derivation of Correlated Superatom Model for Potassium Loaded Zeolite A
• Downfolding approaches to electron-ion coupling: Constrained density-functional perturbation theory for molecules
• $GW$+EDMFT investigation of Pr${}_{1-x}$Sr${}_x$NiO${}_2$ under pressure
• Electronic Structure Calculations with LDA+DMFT
• Nature of the photo-induced metallic state in monoclinic VO${}_2$
• First-Principles Calculation of Hubbard U for Terbium Metal under High Pressure
• Revealing Hund's multiplets in Mott insulators under strong electric fields
• Slave rotor approach to dynamically screened Coulomb interactions in solids
• Theoretical study of the crystal structure of the bilayer nickel oxychloride Sr${}_3$Ni${}_2$O${}_5$Cl${}_2$ and analysis of possible unconventional superconductivity
• Fully filling-controlled pyrochlore ruthenates: emergent ferromagnetic-metal state and geometrical Hall effect
• Magnetic structures and electronic properties of cubic-pyrochlore ruthenates from first principles
• Static corrections versus dynamic correlation effects in the valence band Compton profile spectra of Ni
• Local nodal Cooper pairs in multiorbital systems
• Molecular Orbital Electronic Instability in the van der Waals Kagome Semiconductor Nb${}_3$Cl${}_8$: Exploring Future Directions
• Effective interaction for vanadium oxyhydrides Sr${}_{n+1}$V${}_n$O${}_{2n+1}$H${}_n$ ($n=1$ and $n\to \infty$): A constrained-RPA study
• Dome structure in pressure dependence of superconducting transition temperature for HgBa${}_2$Ca${}_2$Cu${}_3$O${}_8$ -- Studies by $ab$ $initio$ low-energy effective Hamiltonian
• Magnetic Compton profiles of disordered Fe${}_{0.5}$Ni${}_{0.5}$ and ordered FeNi alloys
• Effective Band Structure of Correlated Materials - The Case of VO2
• Pressure-tuned many-body phases through $\Gamma$-K valleytronics in moiré bilayer WSe${}_2$
• Maximum entropy analytic continuation of anomalous self-energies
• Photo-induced Dirac cone flattening in BaNiS${}_2$
• Calculation of screened Coulomb interaction parameters for the charge-disproportionated insulator CaFeO${}_3$
• Superconducting transition temperatures of pure vanadium and vanadium-titanium alloys in the presence of dynamical electronic correlations
• Ab initio extended Hubbard model of short polyenes for efficient quantum computing
• Investigating the effect of temperature dependent many-body interactions on bulk electronic structures and the robust nature of (001) surface states of SnTe
• Ab-initio study of the Coulomb interaction in NbxCo clusters: Strong on-site versus weak non-local screening
• Supercell Wannier functions and a faithful low-energy model for Bernal bilayer graphene
• Ab-initio calculation of the Hubbard $U$ and Hund exchange $J$ in local moment magnets: The case of Mn-based full Heusler compounds
• Angle-resolved spectroscopy study of Ni-based superconductor SrNi${}_2$As${}_2$
• Optimized Effective Potential Model for the Double Perovskites Sr2-xYxVMoO6 and Sr2-xYxVTcO6
• Many-body effects on Cr(001) surfaces: An LDA+DMFT study
• Magnetic 2D electron liquid at the surface of Heusler semiconductors
• Magnons from time-dependent density-functional perturbation theory and nonempirical Hubbard functionals
• A silver(II) route to unconventional superconductivity
• Conductivity of infinite-layer NdNiO${}_2$ as a probe of spectator bands
• Paramagnon dispersion and damping in doped Na${}_x$Ca${}_{2-x}$CuO${}_2$Cl${}_2$
• First-principles study of the electronic, magnetic, and crystal structure of perovskite molybdates
• Multipole representation for anisotropic Coulomb interactions
• Magnetic Compton profiles of Ni beyond the one-particle picture: numerically exact and perturbative solvers of dynamical mean-field theory
• Effect of on-site Coulomb repulsion on ferromagnetic fluctuations in heavily over-doped cuprates
• Band filling dependence of the Curie temperature in CrO2
• Facilities and practices for linear response Hubbard parameters U and J in Abinit
• Photo-induced insulator-metal transition in paramagnetic (V${}_{1-x}$Cr${}_x$)${}_2$O${}_3$
• Compressing Hamiltonians with ab initio downfolding for simulating strongly-correlated materials on quantum computers
• Comparative analysis of methods for calculating Hubbard parameters using cRPA
• Data analysis of $ab$ $initio$ effective Hamiltonians in iron-based superconductors $\unicode{x2014}$ Construction of predictors for superconducting critical temperature
• Quantum many-body solver using artificial neural networks and its applications to strongly correlated electron systems
• Ferromagnetic Negative Charge-Transfer Insulator: from Theoretical Proposal to Material Realization
• Quasiparticle gap renormalization driven by internal and external screening in a WS${}_2$ device
• Quaternary borocarbides: a testbed for DFT for superconductors
• The Future of the Correlated Electron Problem
• Low-temperature transport in high-conductivity correlated metals: a density-functional plus dynamical mean-field study of cubic perovskites
• Position Representation of Effective Electron-Electron Interactions in Solids
• Hund flat band in a frustrated spinel oxide
• $\text{Ab initio}$ Materials Design of Superconductivity in $d^9$ Nickelates
• Correlated Zak insulator in organic antiferromagnets
• H-wave -- A Python package for the Hartree-Fock approximation and the random phase approximation
• Encoded probabilistic imaginary-time evolution on a trapped-ion quantum computer for ground and excited states of spin qubits
• Subspace-Based Local Compilation of Variational Quantum Circuits for Large-Scale Quantum Many-Body Simulation
• Electronic interaction $U_{pp}$ on oxygen $p$ orbitals in oxides: Role of correlated orbitals on the example of UO${}_2$ and TiO${}_2$
• Dynamical screening in SrVO${}_3$: Inelastic x-ray scattering experiments and ab initio calculations
• Hybrid cluster-expansion and density-functional-theory approach for optical absorption in TiO2
• First-Principles study of an S = 1 quasi-1D quantum molecular magnetic material
• Correlation Effects in Orbital Magnetism
• Universal Chemical Formula Dependence of $Ab$ $Initio$ Low-Energy Effective Hamiltonian in Single-Layer Carrier Doped Cuprate Superconductors -- Study by Hierarchical Dependence Extraction Algorithm
• Dielectric response of electrons with strong local correlations and long-ranged Coulomb interactions
• Strontium Ferrite Under Pressure: Potential Analogue to Strontium Ruthenate
• Pressure-induced topological changes in Fermi surface of two-dimensional molecular conductor
• Static treatment of dynamic interactions in the single-orbital Anderson impurity model
• Emergence of bond-dependent highly anisotropic magnetic interactions in Sr${}_4$RhO${}_6$: a theoretical study
• Instability of Pa$\overline{3}$ Cs${}_3$C${}_{60}$ at ambient pressure and superconducting state of the FCC phase
• Classical Benchmarks for Variational Quantum Eigensolver Simulations of the Hubbard Model
• Renormalized density matrix downfolding: A rigorous framework in learning emergent models from ab initio many-body calculations
• Constrained Random Phase Approximation: the spectral method
• From strong to weak correlations in breathing-mode kagome van der Waals materials: Nb${}_3$(F,Cl,Br,I)${}_8$ as a robust and versatile platform for many-body engineering
• The rich phase diagram of the prototypical iridate Ba${}_2$IrO${}_4$: Effective low-energy models and metal-insulator transition
• Theoretical study on the possibility of high $T_c$ s$\pm$-wave superconductivity in the heavily hole-doped infinite layer nickelates
• Decomposition of modified Landau-Lifshitz-Gilbert equation and corresponding analytic solutions
• $L$-hole Pockets of the Palladium Fermi Surface Revealed by Positron Annihilation Spectroscopy
• Quantified Degeneracy, Entropy and Metal-Insulator Transition in Complex Transition-Metal Oxides
• The Role of the Magnetic Anisotropy in Atomic-Spin Sensing of 1D Molecular Chains
• Exciton Superfluidity in 2D Heterostructures from First Principles: The importance of material specific screening
• Exploring temperature dependent electron-electron interaction of topological crystalline insulators (SnS and SnSe) within Matsubara-time domain
• Material Optimization of Potential High-$T_{\text{c}}$ Superconducting Single-layer Cuprates
• Ab Initio Many Body Quantum Embedding and Local Correlation in Crystalline Materials using Interpolative Separable Density Fitting
• Multiplet Effects in the Electronic Correlation of One-Dimensional Magnetic Transition-Metal Oxides on Metals
• Combined X-ray diffraction, electrical resistivity, and $ab$ $initio$ study of (TMTTF)${}_2$PF${}_6$ under pressure: implications to the unified phase diagram
• Unsupervised Learning of Effective Quantum Impurity Models
• Multiferroic kinks and spin-flop transition in Ni${}_2$InSbO${}_6$ from first principles
• Simulating one hundred entangled atoms using projected-interacting full configuration interaction wavefunctions corrected by projected density functionals
• A balanced treatment of static and dynamic correlation in free- and Mg-porphyrin
• Spin-stripes in the Hubbard model: a combined DMFT and Bethe-Salpeter analysis
• A method to derive material-specific spin-bath model descriptions of materials displaying prevalent spin physics
• Intershell Interactions in Correlated Materials: A Slave Rotor Approach
• Density analysis for estimating the degree of on-site correlation on transition-metal atoms in extended systems
• Theory of interaction-induced charge order in CrSBr
• Phonon spectrum in the spin-Peierls phase of CuGeO${}_3$
• Realistic Modeling of Complex Oxide Materials
• Theory of ab initio downfolding with arbitrary range electron-phonon coupling
• Theory of unconventional magnetism in a Cu-based kagome metal
• Dynamical control of Coulomb interactions and Hubbard bands in monolayer 1T-TaS${}_2$
• Localized-itinerant dichotomy and unconventional magnetism in SrRu${}_2$O${}_6$
• Bridging constrained random-phase approximation and linear response theory for computing Hubbard parameters
• Effect of Local Electron-Electron Correlation in Hydrogen-like Impurities in Ge
• Doping induced site-selective Mott insulating phase in LaFeO${}_3$
• 5d-mediated indirect exchange and effective spin Hamiltonians in Ce triangular-lattice delafossites
• Superconductivity in black phosphorus and the role of dynamical screening
• Kink in Stoner Factor as a Signature of Changing Magnetic Fluctuations in the Organic Conductor $\lambda$-(BETS)${}_2$GaCl${}_4$
• Correlation Effects on Magnetic Structure and Lattice Dynamics of LaMn${}_7$O${}_{12}$: A First-Principles Study
• Quantitative Description of Strongly Correlated Materials by Combining Downfolding Techniques and Tensor Networks
• Engineering correlated Dirac fermions and flat bands on SiC with transition-metal adatom lattices
• Environmental Screening and Ligand-Field Effects to Magnetism in CrI${}_3$ Monolayer
• Frustration-induced degenerate spin state with up-up-down-down ordering in corner-connected Heisenberg square-plaquettes
• Ferromagnetic Ferroelectricity due to Orbital Ordering
• Self-consistent $GW$+Extended Dynamical Mean Field Theory for semiconductors and insulators
• Self-Consistent Coulomb Interactions from Constrained Dynamical Mean-Field Theory