Electronic Structure Calculation by First Principles for Strongly Correlated Electron Systems

Abstract

Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries and characterizations of strongly correlated electron materials and by requirements for understanding mechanisms of intriguing phenomena beyond a single-particle picture. A three-stage scheme is developed as renormalized multi-scale solvers (RMS) utilizing the hierarchical electronic structure in the energy space. It provides us with an ab initio downfolding of the global band structure into low-energy effective models followed by low-energy solvers for the models. The RMS method is illustrated with examples of several materials. In particular, we overview cases such as dynamics of semiconductors, transition metals and its compounds including iron-based superconductors and perovskite oxides, as well as organic conductors of kappa-ET type.

44 pages including 38 figures, to appear in J. Phys. Soc. Jpn. as an invited review paper

References in corpus (146)

• Maximally-localized generalized Wannier functions for composite energy bands
• Superconductivity at 38 K in the iron arsenide (Ba1-xKx)Fe2As2
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Unconventional sign-reversing superconductivity in LaFeAsO_(1-x)F_x
• Maximally-localized Wannier functions for entangled energy bands
• Magnetic Order versus superconductivity in the Iron-based layered La(O1-xFx)FeAs systems
• The GW method
• Unconventional pairing originating from disconnected Fermi surfaces in superconducting LaFeAsO${}_{1-x}$F${}_x$}
• Quantum Cluster Theories
• Spin Liquid State in an Organic Mott Insulator with Triangular Lattice
• LaFeAsO${}_{1-x}$F${}_x$: A low carrier density superconductor near itinerant magnetism
• A continuous-time solver for quantum impurity models
• Quasiparticle Self-Consistent GW Theory
• Observation of Fermi-surface-dependent nodeless superconducting gaps in Ba0.6K0.4Fe2As2
• The superconductivity at 18 K in LiFeAs system
• Magnetic order in BaFe2As2, the parent compound of the FeAs based superconductors in a new structural family
• Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
• Density functional study of FeS, FeSe and FeTe: Electronic structure, magnetism, phonons and superconductivity
• Stochastic series expansion method with operator-loop update
• LiFeAs: An Intrinsic FeAs-based Superconductor with Tc = 18K
• Dynamical singlets and correlation-assisted Peierls transition in VO2
• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• To What Extent Iron-Pnictide New Superconductors Have Been Clarified: A Progress Report
• Strong Correlations and Magnetic Frustration in the High Tc Iron Pnictides
• Competing Orders and Spin-Density-Wave Instability in La(O${}_{1-x}$F${}_x$)FeAs
• Continuous Time Quantum Monte Carlo method for fermions
• Pnictogen height as a possible switch between high-T_c nodeless and low-T_c nodal pairings in the iron based superconductors
• Cellular Dynamical Mean Field Approach to Strongly Correlated Systems
• Incommensurate magnetic order in the alpha-Fe(Te,Se) superconductor systems
• Pressure evolution of low-temperature crystal structure and bonding of 37 K $T_c$ FeSe superconductor
• All-electron self-consistent GW approximation: Application to Si, MnO, and NiO
• First-order magnetic and structural phase transitions in Fe${}_{1+y}$Se${}_x$Te${}_{1-x}$
• Origin of the ~150 K Anomaly in LaOFeAs; Competing Antiferromagnetic Superexchange Interactions, Frustration, and Structural Phase Transition
• Calculations of Hubbard U from first-principles
• Correlated electronic structure of LaOFeAs
• Muffin Tin Orbitals of Arbitrary Order
• Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
• Mott transition and suppression of orbital fluctuations in orthorhombic 3$d^1$ perovskites
• Electronic Structure and Doping in BaFe${}_2$As${}_2$ and LiFeAs: Density Functional Calculations
• U(1) Gauge Theory of the Hubbard Model : Spin Liquid States and Possible Application to k-(BEDT-TTF)_2 Cu_2 (CN)_3
• Dynamical vertex approximation - a step beyond dynamical mean field theory
• First principles approach to the electronic structure of strongly correlated systems: combining GW and DMFT
• The challenge of unravelling magnetic properties in LaFeAsO
• Dynamical Mean-Field Theory within an Augmented Plane-Wave Framework: Assessing Electronic Correlations in the Iron Pnictide LaFeAsO
• Electronic correlations in the iron pnictides
• Generalized Lanczos Algorithm for Variational Quantum Monte Carlo
• Self-energy-functional approach to systems of correlated electrons
• Variational cluster approach to correlated electron systems in low dimensions
• Renormalization group analysis of the 2D Hubbard model
• The metal-insulator transitions of VO2: A band theoretical approach
• Electronic structure of the iron-based superconductor LaOFeP
• Bi-collinear antiferromagnetic order in the tetragonal $\alpha$-FeTe
• Structure and superconductivity of LiFeAs
• Unconventional critical behaviour in a quasi-two-dimensional organic conductor
• Comparison of Ab initio Low-Energy Models for LaFePO, LaFeAsO, BaFe2As2, LiFeAs, FeSe and FeTe: Electron Correlation and Covalency
• Evolution from Itinerant Antiferromagnet to Unconventional Superconductor with Fluorine Doping in La(O_{1-x}F_{x})FeAs Revealed by ^{75}As and ^{139}La Nuclear Magnetic Resonance
• Screened Coulomb interaction in the maximally localized Wannier basis
• Origin of the spin density wave instability in AFe${}_2$As${}_2$ (A=Ba, Sr) as revealed by optical spectroscopy
• Pseudogap induced by short-range spin correlations in a doped Mott insulator
• Proximity of antiferromagnetism and superconductivity in LaO${}_{1-x}$F${}_x$FeAs: effective Hamiltonian from ab initio studies
• Wave function optimization in the variational Monte Carlo method
• Nonmagnetic Insulating States near the Mott Transitions on Lattices with Geometrical Frustration and Implications for $\kappa$-(ET)${}_2$Cu${}_2(CN{)}_3$
• Violation of Anderson's Theorem for Sign-Reversing s-Wave State of Iron-Pnictide Superconductors
• Continuous-time auxiliary field Monte Carlo for quantum impurity models
• Theoretical evidence for strong correlations and incoherent metallic state in FeSe
• Momentum dependence of the superconducting gap in NdFeAsO1-xFx single crystals measured by angle resolved photoemission spectroscopy
• Weak binding between two aromatic rings: feeling the van der Waals attraction by quantum Monte Carlo methods
• Cluster Perturbation Theory for Hubbard models
• Extended Dynamical Mean Field Theory and GW method
• Microwave Penetration Depth and Quasiparticle Conductivity in PrFeAsO_1-y Single Crystals : Evidence for a Full-Gap Superconductor
• Hot Spots and Pseudogaps for Hole- and Electron-Doped High-Temperature Superconductors
• Correlated geminal wave function for molecules: an efficient resonating valence bond approach
• Mutual Experimental and Theoretical Validation of Bulk Photoemission Spectra of Sr1-xCaxVO3
• Truncation of a 2-dimensional Fermi surface due to quasiparticle gap formation at the saddle points
• Iron-based layered superconductor LaO${}_{1-x}$F${}_x$FeAs: an antiferromagnetic semimetal
• Ab-initio procedure for effective models of correlated materials with entangled band structure
• Mott Transition, Antiferromagnetism, and d-wave Superconductivity in Two-Dimensional Organic Conductors
• Evolution of electronic structure of doped Mott insulators - reconstruction of poles and zeros of Green's function
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials
• Bandwidth and Fermi surface of Iron-Oxypnictides: covalency and sensitivity to structural changes
• Anisotropy and Magnetism in the LSDA+U Method
• Evidence for weak electronic correlations in Fe-pnictides
• Electronic properties of single-crystalline Fe${}_{1.05}$Te and Fe${}_{1.03}$Se${}_{0.30}$Te${}_{0.70}$
• Revision of model parameters for kappa-type charge transfer salts: an ab initio study
• Variational description of Mott insulators
• Dynamical Breakup of the Fermi Surface in a doped Mott Insulator
• Ab initio Derivation of Low-Energy Model for $\kappa$-ET Type Organic Conductors
• The Band-Gap Problem in Semiconductors Revisited: Effects of Core States and Many-Body Self-Consistency
• Adequacy of Approximations in GW Theory
• A possible ground state and its electronic structure of a mother material (LaOFeAs) of new superconductors
• Anisotropic itinerant magnetism and spin fluctuations in BaFe2As2: A neutron scattering study
• Dual fermion approach to the two-dimensional Hubbard model: Antiferromagnetic fluctuations and Fermi arcs
• Variational Monte Carlo Method Combined with Quantum-Number Projection and Multi-Variable Optimization
• Ab initio Derivation of Low-energy Model for Iron-Based Superconductors LaFeAsO and LaFePO
• Screening of Coulomb interactions in transition metals
• Fermi-liquid, non-Fermi-liquid, and Mott phases in iron pnictides and cuprates
• Diagrammatic Determinantal methods: projective schemes and applications to the Hubbard-Holstein model
• Effective action approach to strongly correlated fermion systems
• Electronic Structure of the BaFe${}_2$As${}_2$ Family of Iron Pnictides
• Surface vs. bulk Coulomb correlations in photoemission spectra of perovskites
• Mott Transitions and d-wave Superconductivity in Half-Filled-Band Hubbard Model on Square Lattice with Geometric Frustration
• Orbital fluctuations in the different phases of LaVO3 and YVO3
• Electronic Structure of Prototype AFe_2As_2 and ReOFeAs High-Temperature Superconductors: a Comparison
• Gapless quantum spin liquid, stripe and antiferromagnetic phases in frustrated Hubbard models in two dimensions
• Static vs. dynamical mean field theory of Mott antiferromagnets
• Superconductivity and a Mott Transition in a Hubbard Model on an Anisotropic Triangular Lattice
• Linear Response Calculations of Lattice Dynamics in Strongly Correlated Systems
• Pseudogap and Mott Transition Studied by Cellular Dynamical Mean Field Theory
• Classification of the electronic correlation strength in the Fe-pnictides: The case of the parent compound BaFe2As2
• On the Superconductivity of LaFe1-yCoyAsO1-xFx
• A quantum Monte-Carlo method for fermions, free of discretization errors
• Electronic Structure and Electron Correlation in LaFeAsO_{1-x}F_x and LaFePO_{1-x}F_x
• ARPES Spectra of the Hubbard model
• Universality Classes of Metal-Insulator Transitions in Strongly Correlated Electron Systems and Mechanism of High-Temperature Superconductivity
• Normal State Correlated Electronic Structure of Iron Pnictides
• Pairing and superconductivity driven by strong quasiparticle renormalization in two-dimensional organic charge transfer salts
• Path-Integral Renormalization Group Method for Numerical Study of Strongly Correlated Electron Systems
• Electronic Structure of Strongly Correlated Systems Emerging from Combining Path-Integral Renormalization Group with Density Functional Approach
• Optical spectroscopy of superconducting Ba{0.55}K{0.45}Fe2As2: evidence for strong coupling to low energy bosons
• Ground State Properties of Simple Elements from GW Calculations
• Electronic Structure of New LiFeAs High-Tc Superconductor
• Quantum-number projection in the path-integral renormalization group method
• Magnetically Hidden Order of Kramers Doublets in $d^1$ Systems: Sr${}_2$VO${}_4$
• Bulk and surface-sensitive high-resolution photoemission study of Mott-Hubbard systems SrVO${}_3$ and CaVO${}_3$
• Signatures of Electronic Correlations in Optical Properties of LaFeAsO${}_{1-x}$F${}_x$
• High Temperature Superconductivity in Transition Metal Oxypnictides: a Rare-Earth Puzzle?
• Dynamical vertex approximation for nanoscopic systems
• Quantum criticality around metal-insulator transitions of strongly correlated electrons
• Is Fermi-surface nesting the origin of superconductivity in iron pnictides?: A fluctuation-exchange-approximation study
• Relevance of phonon dynamics in strongly correlated systems coupled to phonons: A Dynamical Mean Field Theory analysis
• Strength of correlations in pnictides and its assessment by theoretical calculations and spectroscopy experiments
• Electronic Structure of Superconducting FeSe Studied by High-Resolution Photoemission Spectroscopy
• Distinct transport behaviors of LaFe1-yCoyAsO1-xFx (x=0.11) between the superconducting and nonsuperconducting metallic y regions divided by y ~ 0.05
• Gaussian-Basis Monte Carlo Method for Numerical Study on Ground States of Itinerant and Strongly Correlated Electron Systems
• Ab initio Derivation of Low-Energy Model for Alkali-Cluster-Loaded Sodalites
• Superconductivity in the Two-Dimensional $t$-$J$ Model at Low Hole Doping
• Symmetry projection schemes for Gaussian Monte Carlo methods
• Ground State Properties and Optical Conductivity of the Transition Metal Oxide $\mathrm{S}{\mathrm{r}}_2\mathrm{V}{\mathrm{O}}_4$
• Local Self-Energy Approach For Electronic Structure Calculations
• Phonon anomalies due to strong electronic correlations in layered organic metals
• First-Principles Computation of YVO3; Combining Path-Integral Renormalization Group with Density-Functional Approach
• Quantum Mott Transition and Multi-Furcating Criticality
• Quantum critical "opalescence" around metal-insulator transitions
• Dynamical Mean-Field Theory and Its Applications to Real Materials
• Optical Absorption Study by Ab initio Downfolding Approach: Application to GaAs
• Spin density functional study on magnetism of potassium loaded Zeolite A

Cited by in corpus (94)

• Strong electronic correlations from Hund's coupling
• Hubbard U and Hund's Exchange J in Transition Metal Oxides: Screening vs. Localization Trends from Constrained Random Phase Approximation
• Formation of 2D single-component correlated electron system and band engineering in the nickelate superconductor NdNiO2
• Towards high-throughput superconductor discovery via machine learning
• First-Principles Study of the Honeycomb-Lattice Iridates Na2IrO3 in the Presence of Strong Spin-Orbit Interaction and Electron Correlations
• 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 Embedding Theory for Strongly-correlated States in Materials
• RESPACK: An ab initio tool for derivation of effective low-energy model of material
• Mechanism for a Pairing State with Time-Reversal Symmetry Breaking in Iron-Based Superconductors
• Origin of high-Tc superconductivity in doped Hubbard models and their extensions: Roles of uniform charge fluctuations
• mVMC - Open-source software for many-variable variational Monte Carlo method
• Ab initio effective Hamiltonians for cuprate superconductors
• Ab initio Evidence for Strong Correlation Associated with Mott Proximity in Iron-based Superconductors
• Effective Onsite Interaction for Dynamical Mean-Field Theory
• Non-Fermi-liquid d-wave metal phase of strongly interacting electrons
• Coulomb Correlations in 4d and 5d Oxides from First Principles - or How Spin-Orbit Materials choose their Effective Orbital Degeneracies
• Exchange interaction between $J$-multiplets
• Mott Physics on Helical Edges of 2D Topological Insulators
• Giant exchange interaction in mixed lanthanides
• Ab initio downfolding for electron-phonon coupled systems: constrained density-functional perturbation theory (cDFPT)
• 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
• Dynamical Screening Effects in Correlated Electron Materials -- A Progress Report on Combined Many-Body Perturbation and Dynamical Mean Field Theory: "GW+DMFT"
• Towards near-term quantum simulation of materials
• Dynamical screening in correlated electron systems - from lattice models to realistic materials
• Effective Hamiltonian for cuprate superconductors derived from multi-scale ab initio scheme with level renormalization
• Exotic s-wave superconductivity in alkali-doped fullerides
• Derivation of Static Low-Energy Effective Models by ab initio Downfolding Method without Double Counting of Coulomb Correlations: Application to SrVO3, FeSe and FeTe
• ComDMFT: a Massively Parallel Computer Package for the Electronic Structure of Correlated-Electron Systems
• Coulomb correlations intertwined with spin and orbital excitations in LaCoO${}_3$
• Mott Transition and Phase Diagram of $\kappa$-(BEDT-TTF)2Cu(NCS)2 Studied by Two-Dimensional Model Derived from Ab initio Method
• Accuracy of downfolding based on the constrained random phase approximation
• Ab initio calculations with the dynamical vertex approximation
• Towards a first-principles determination of effective Coulomb interactions in correlated electron materials: Role of intershell interactions
• First-principles Studies of Strongly Correlated States in Defect Spin Qubits in Diamond
• Phonon Self-Energy Corrections: To Screen, or Not to Screen
• $Ab$ $initio$ 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${}_2$
• Low-energy effective Hamiltonians for correlated electron systems beyond density functional theory
• Strong Effects of Cation Vacancies on the Electronic and Dynamical Properties of FeO
• Projected Density Matrix Embedding Theory with Applications to the Two-Dimensional Hubbard Model
• Ab initio Studies of Magnetism in the Iron Chalcogenides FeTe and FeSe
• Dynamically screened Coulomb interaction in the parent compounds of hole-doped cuprates, trends and exceptions
• Efficient vertex parametrization for the constrained functional renormalization group for effective low-energy interactions in multiband systems
• Effective interactions in multi-band systems from constrained summations
• Defect states and excitations in a Mott insulator with orbital degrees of freedom: Mott-Hubbard gap versus optical and transport gaps in doped systems
• Cubic interaction parameters for t2g Wannier orbitals
• Correlated Band Structure of a Transition Metal Oxide ZnO Obtained from a Many-Body Wave Function Theory
• Effect of electron-phonon interactions on orbital fluctuations in iron-based superconductors
• Electronic correlation strength of inorganic electrides from first principles
• Ab-initio Low-Energy Model of Transition-Metal-Oxide Heterostructure LaAlO3/SrTiO3
• Many-body calculations for periodic materials via quantum machine learning
• Ab initio derivation of multi-orbital extended Hubbard model for molecular crystals
• Enhancing robustness and efficiency of density matrix embedding theory via semidefinite programming and local correlation potential fitting
• How correlations change the magnetic structure factor of the kagome Hubbard model
• Effective model for electronic properties of the quasi one-dimensional purple bronze Li0.9Mo6O17 based on ab-initio calculations
• Ab initio Derivation of Low-Energy Hamiltonians for Systems with Strong Spin-Orbit Interaction and Its Application to Ca5Ir3O12
• $Ab$ $initio$ derivation and exact-diagonalization analysis of low-energy effective Hamiltonians for ${\beta }^{\prime }$-X[Pd(dmit)${}_2$]${}_2$
• Magnetically induced polarization in centrosymmetric bonds
• Charge Order and Superconductivity as Competing Brothers in Cuprate High-$T_{\mathrm{c}}$ Superconductors
• First-principles studies of spin-orbital physics in pyrochlore oxides
• State-of-the-art techniques for calculating spectral functions in models for correlated materials
• Investigation of the effective interactions for the Emery model by the constrained random-phase approximation and constrained functional renormalization group
• Effective three-particle interactions in low-energy models for multiband systems
• Comprehensive $ab$ $initio$ investigation of the phase diagram of quasi-one-dimensional molecular solids
• Resource estimations for the Hamiltonian simulation in correlated electron materials
• Model Hamiltonian for strongly-correlated systems: Systematic, self-consistent, and unique construction
• Gap opening mechanism for correlated Dirac electrons in organic compounds $\alpha$-(BEDT-TTF)${}_2$I${}_3$ and $\alpha$-(BEDT-TSeF)${}_2$I${}_3$
• Linear behavior of the optical conductivity and incoherent charge transport in BaCoS2
• Linear response theories for interatomic exchange interactions
• $\text{Ab initio}$ derivation of effective Hamiltonian for La${}_2$CuO${}_4$/La${}_{1.55}$Sr${}_{0.45}$CuO${}_4$ heterostructure
• Multipolar ordering from dynamical mean field theory with application to CeB6
• Interface tool from Wannier90 to RESPACK: wan2respack
• Downfolding approaches to electron-ion coupling: Constrained density-functional perturbation theory for molecules
• The Electronic Correlation Strength of Pu
• Electronic Structure Calculations with LDA+DMFT
• 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
• 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
• Resonant Inelastic X-Ray Scattering Spectra of Cuprate Superconductors Predicted by Model of Fractionalized Fermions
• Multipole representation for anisotropic Coulomb interactions
• First-Principles Momentum Dependent Local Ansatz Approach to the Momentum Distribution Function in Iron-Group Transition Metals
• First-Principles Momentum-Dependent Local Ansatz Wavefunction and Momentum Distribution Function Bands of Iron
• Quantum many-body solver using artificial neural networks and its applications to strongly correlated electron systems
• Data analysis of $ab$ $initio$ effective Hamiltonians in iron-based superconductors $\unicode{x2014}$ Construction of predictors for superconducting critical temperature
• First-Principles Momentum Dependent Local Ansatz Approach to the Ground-State Properties of Iron-Group Transition Metals
• H-wave -- A Python package for the Hartree-Fock approximation and the random phase approximation
• Correlated Zak insulator in organic antiferromagnets
• 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
• Data-driven reconstruction of spectral conductivity and chemical potential from thermoelectric transport data
• Pressure-induced topological changes in Fermi surface of two-dimensional molecular conductor
• Universal Chemical Formula Dependence of $Ab$ $Initio$ Low-Energy Effective Hamiltonian in Single-Layer Carrier Doped Cuprate Superconductors -- Study by Hierarchical Dependence Extraction Algorithm
• Momentum-Dependent Local Ansatz Approach to the Metallic Ferromagnetism
• Magnetism trends in doped Ce-Cu intermetallics in the vicinity of quantum criticality: realistic Kondo lattice models based on dynamical mean-field theory
• Combined X-ray diffraction, electrical resistivity, and $ab$ $initio$ study of (TMTTF)${}_2$PF${}_6$ under pressure: implications to the unified phase diagram
• Kink in Stoner Factor as a Signature of Changing Magnetic Fluctuations in the Organic Conductor $\lambda$-(BETS)${}_2$GaCl${}_4$