Screened Coulomb interaction in the maximally localized Wannier basis

Abstract

We discuss a maximally localized Wannier function approach for constructing lattice models from first-principles electronic structure calculations, where the effective Coulomb interactions are calculated in the constrained random-phase-approximation. The method is applied to the 3d transition metals and a perovskite (SrVO_3). We also optimize the Wannier functions by unitary transformation so that U is maximized. Such Wannier functions unexpectedly turned out to be very close to the maximally localized ones.

22 pages, 6 figures

References in corpus (4)

• Calculations of Hubbard U from first-principles
• Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
• Spectral and Fermi surface properties from Wannier interpolation
• Dynamical mean-field theory using Wannier functions: a flexible route to electronic structure calculations of strongly correlated materials

Cited by in corpus (99)

• Correlated electronic structure of LaOFeAs
• Dynamical Mean-Field Theory within an Augmented Plane-Wave Framework: Assessing Electronic Correlations in the Iron Pnictide LaFeAsO
• Hubbard U and Hund's Exchange J in Transition Metal Oxides: Screening vs. Localization Trends from Constrained Random Phase Approximation
• Weyl Node and Spin Texture in Trigonal Tellurium and Selenium
• The coherence-incoherence crossover and the mass-renormalization puzzles in Sr2RuO4
• High - Temperature Superconductivity in Iron Based Layered Compounds
• Screening and Non-local Correlations in the Extended Hubbard Model from Self-Consistent Combined GW and Dynamical Mean Field Theory
• Electronic Structure Calculation by First Principles for Strongly Correlated Electron Systems
• Combined GW and dynamical mean field theory: Dynamical screening effects in transition metal oxides
• Combining DFT and Many-Body Methods to Understand Correlated Materials
• Wannier-function approach to spin excitations in solids
• Ab initio dynamical vertex approximation
• Many-body effects in iron pnictides and chalcogenides -- non-local vs dynamic origin of effective masses
• Thermopower of correlated semiconductors : application to FeAs2 and FeSb2
• Coulomb repulsion and correlation strength in LaFeAsO from Density Functional and Dynamical Mean-Field Theories
• Magnetic anisotropic effects and electronic correlations in MnBi ferromagnet
• Classification of the electronic correlation strength in the Fe-pnictides: The case of the parent compound BaFe2As2
• 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
• Self-consistent DFT+U method for real-space time-dependent density functional theory calculations
• Magnetic structure of hexagonal YMnO3 and LuMnO3 from a microscopic point of view
• Role of direct exchange and Dzyaloshinskii-Moriya interactions in magnetic properties of graphene derivatives: C${}_2$F and C${}_2$H
• Dynamical Screening Effects in Correlated Electron Materials -- A Progress Report on Combined Many-Body Perturbation and Dynamical Mean Field Theory: "GW+DMFT"
• Coexisting charge density wave and ferromagnetic instabilities in monolayer InSe
• Electronic properties and magnetism of iron at the Earth's inner core conditions
• A route to room temperature ferromagnetic ultrathin SrRuO${}_3$ films
• Simulating the electronic structure of spin defects on quantum computers
• Strength of correlations in pnictides and its assessment by theoretical calculations and spectroscopy experiments
• Realistic many-body models for Manganese Monoxide under pressure
• Crucial role of out-of-plane Sb-$p$ orbitals in Van Hove singularity formation and electronic correlation for superconducting Kagome metal CsV${}_3$Sb${}_5$
• Random Phase Approximation for gapped systems: role of vertex corrections and applicability of the constrained random phase approximation
• Electronic properties of Fabre charge-transfer salts under various temperature and pressure conditions
• Renormalization of effective interactions in a negative charge-transfer insulator
• Theory of projections with non-orthogonal basis sets: Partitioning techniques and effective Hamiltonians
• Optical Properties of Correlated Materials -- or Why Intelligent Windows may look Dirty
• Effective Coulomb interactions in solids under pressure
• Coulomb Parameter U and Correlation Strength in LaFeAsO
• First-Principles Calculation of Spin and Orbital Contributions to Magnetically Ordered Moments in Sr${}_2$IrO${}_4$
• Effective Hamiltonian for FeAs based superconductors
• Dynamically screened Coulomb interaction in the parent compounds of hole-doped cuprates, trends and exceptions
• Predicting structure-dependent Hubbard U parameters for assessing hybrid functional-level exchange via machine learning
• Cavity engineering of solid-state materials without external driving
• Ab initio Low-Dimensional Physics Opened Up by Dimensional Downfolding: Application to LaFeAsO
• Rigorous screened interactions for realistic correlated electron systems
• Dipole matrix element approach vs. Peierls approximation for optical conductivity
• Unconventional superconductivity without doping: infinite-layer nickelates under pressure
• Photo-enhanced excitonic correlations in a Mott insulator with nonlocal interactions
• Microscopic Theory of Superconducting Phase Diagram in Infinite-Layer Nickelates
• Extending Density Matrix Embedding: A Static Two-Particle Theory
• Low-energy effective interactions beyond the constrained random-phase approximation by the functional renormalization group
• Ab initio study of lattice dynamics of group IV semiconductors using pseudohybrid functionals for extended Hubbard interactions
• Ab-initio Low-Energy Model of Transition-Metal-Oxide Heterostructure LaAlO3/SrTiO3
• Half-metallicity and magnetism in the Co${}_2$MnAl/CoMnVAl heterostructure
• Derivation of the spin Hamiltonians for Fe in MgO
• Oxygen Vacancies in Strontium Titanate: a DFT+DMFT study
• Derivation of the t-J model for finite doping
• Topotactic-hydrogen forms chains in $AB$O${}_2$ nickelate superconductors
• Dynamical correlation energy of metals in large basis sets from downfolding and composite approaches
• Electronic correlations in Fe at Earth's inner core conditions: effect of doping with Ni
• Transition from Pauli paramagnetism to Curie-Weiss behaviour in vanadium
• Phase transitions of LaMnO${}_3$ and SrRuO${}_3$ from DFT + U based machine learning force fields simulations
• DFT+$U$ within the framework of linear combination of numerical atomic orbitals
• Hidden, one-dimensional, strongly nested, and almost half-filled Fermi surface in Ba${}_2$CuO${}_{3+y}$ superconductors
• Electronic Correlations in Vanadium Revealed by Electron-Positron Annihilation Measurements
• No superconductivity in Pb${}_9$Cu${}_1$(PO${}_4$)${}_6$O found in orbital and spin fluctuation exchange calculations
• Correlation strength, orbital-selective incoherence, and local moments formation in the magnetic MAX-phase Mn${}_2$GaC
• Re-examination of half-metallic ferromagnetism for doped LaMnO3 in quasiparticle self-consistent $GW$ method
• Itinerant magnetism of chromium under pressure: a DFT+DMFT study
• Plasmonic Quantum Dots in Twisted Bilayer Graphene
• Magnetism in doped infinite-layer NdNiO2 studied by combined density functional theory and dynamical mean-field theory
• Strain-Tuned Magnetic Frustration in a Square Lattice $J_1$-$J_2$ Material
• Hubbard-corrected oxide formation enthalpies without adjustable parameters
• Closing in on possible scenarios for infinite-layer nickelates: comparison of dynamical mean-field theory with angular-resolved photoemission spectroscopy
• Single-site DFT+DMFT for vanadium dioxide using bond-centered orbitals
• Modeling of complex oxide materials from the first principles: systematic applications to vanadates RVO3 with distorted perovskite structure
• Momentum space anisotropy of electronic correlations in Fe and Ni - an analysis of magnetic Compton profiles
• Slave rotor approach to dynamically screened Coulomb interactions in solids
• Generalized Wannier functions: a comparison of molecular electric dipole polarizabilities
• Superconducting transition temperatures of pure vanadium and vanadium-titanium alloys in the presence of dynamical electronic correlations
• Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework
• 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
• Lattice dynamical properties of antiferromagnetic oxides calculated using self-consistent extended Hubbard functional method
• Ab-initio calculation of the Hubbard $U$ and Hund exchange $J$ in local moment magnets: The case of Mn-based full Heusler compounds
• Ferromagnetic Negative Charge-Transfer Insulator: from Theoretical Proposal to Material Realization
• Comparative analysis of methods for calculating Hubbard parameters using cRPA
• Topotactical Hydrogen Induced Single-Band $d$-wave Superconductivity in La${}_2$NiO${}_4$
• Strong electron-phonon coupling and phonon-induced superconductivity in tetragonal C${}_3$N${}_4$ with hole doping
• Dynamical screening in SrVO${}_3$: Inelastic x-ray scattering experiments and ab initio calculations
• Electron correlation effects in paramagnetic cobalt
• Momentum-Dependent Local Ansatz Approach to the Metallic Ferromagnetism
• Exploring temperature dependent electron-electron interaction of topological crystalline insulators (SnS and SnSe) within Matsubara-time domain
• Constrained Random Phase Approximation: the spectral method
• $L$-hole Pockets of the Palladium Fermi Surface Revealed by Positron Annihilation Spectroscopy
• Theory of interaction-induced charge order in CrSBr
• Intershell Interactions in Correlated Materials: A Slave Rotor Approach
• Electronic and optical properties of crystalline nitrogen versus black phosphorus: A comparative first-principles study
• Surfaces and interfaces of infinite-layer nickelates studied by dynamical mean-field theory
• Inelastic electron tunneling through adatoms and molecular nanomagnets
• Bridging constrained random-phase approximation and linear response theory for computing Hubbard parameters