Maximally localized Wannier functions: Theory and applications

Abstract

The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier functions" was introduced by Gregory Wannier in 1937. The connection between the Bloch and Wannier representations is realized by families of transformations in a continuous space of unitary matrices, carrying a large degree of arbitrariness. Since 1997, methods have been developed that allow one to iteratively transform the extended Bloch orbitals of a first-principles calculation into a unique set of maximally localized Wannier functions, accomplishing the solid-state equivalent of constructing localized molecular orbitals, or "Boys orbitals" as previously known from the chemistry literature. These developments are reviewed here, and a survey of the applications of these methods is presented. This latter includes a description of their use in analyzing the nature of chemical bonding, or as a local probe of phenomena related to electric polarization and orbital magnetization. Wannier interpolation schemes are also reviewed, by which quantities computed on a coarse reciprocal-space mesh can be used to interpolate onto much finer meshes at low cost, and applications in which Wannier functions are used as efficient basis functions are discussed. Finally the construction and use of Wannier functions outside the context of electronic-structure theory is presented, for cases that include phonon excitations, photonic crystals, and cold-atom optical lattices.

62 pages. Accepted for publication in Reviews of Modern Physics

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• Wannier representation of Floquet topological states
• Deep learning tight-binding approach for large-scale electronic simulations at finite temperatures with $ab$ $initio$ accuracy
• Origin of nonlocal resistance in multiterminal graphene on hexagonal-boron-nitride: Fermi surface edge currents rather than Fermi sea topological valley currents
• Charge-density-wave phase, mottness and ferromagnetism in monolayer $1T$-NbSe${}_2$
• Simulating periodic systems on quantum computer
• Exchange interactions and magnetic force theorem
• Two-dimensional MoSi2N4: An Excellent 2D Semiconductor for Transistors
• Symmetry Conserving Maximally Projected Wannier Functions
• Optical properties of cubic boron arsenide
• A finite field approach to solving the Bethe Salpeter equation
• Ab Initio Electron-Phonon Interactions Using Atomic Orbital Wavefunctions
• Quantum Spin-quantum Anomalous Hall Effect with Tunable Edge States in Sb Monolayer-based Heterostructures
• Charge self-consistent many-body corrections using optimized projected localized orbitals
• Theory and simulations of critical temperatures in CrI3 and other 2D materials: Easy-axis magnetic order and easy-plane Kosterlitz-Thouless transitions
• Density Functional plus Dynamical Mean-Field Theory of the Spin-Crossover Molecule Fe(phen)${}_2$(NCS)${}_2$
• Long-range electrostatic contribution to the electron-phonon couplings and mobilities of two-dimensional and bulk materials
• Van Hove singularity and ferromagnetic instability in phosphorene
• Electron-Phonon Interactions Using the PAW Method and Wannier Functions
• Automated construction of maximally localized Wannier functions: Optimized projection functions method
• Fully Self-Consistent Finite-Temperature $GW$ in Gaussian Bloch Orbitals for Solids
• Interplay between magnetism and band topology in Kagome magnets $R$Mn${}_6$Sn${}_6$
• Twist-angle dependence of electron correlations in moiré graphene bilayers
• Origin of giant spin-lattice coupling and the suppression of ferroelectricity in EuTiO3 from first principles
• Majorana Corner Modes in a Second-Order Kitaev Spin Liquid
• First-principle study of octahedral tilting and Ferroelectric like transition in metallic LiOsO3
• A single-crystal alkali antimonide photocathode: high efficiency in the ultra-thin limit
• Non-adiabatic Kohn Anomaly in Heavily Boron-doped Diamond
• Breakdown of the Chiral Anomaly in Weyl Semimetals in a Strong Magnetic Field
• Thermal conductivity and Lorenz ratio of metals at intermediate temperature: a first-principles analysis
• Strain-induced quantum topological phase transitions in Na3Bi
• Type-II Dirac surface states in topological crystalline insulators
• The electronic and magnetic structures of bilayer La${}_3$Ni${}_2$O${}_7$ at ambient pressure
• First-principles Calculation of Atomic Forces and Structural Distortions in Strongly Correlated Materials
• Topological insulators in longitudinally driven waveguides: Lieb and Kagome lattices
• Topological states of non-Dirac electrons on triangular lattice
• Phoebe: a High-Performance Framework for Solving Phonon and Electron Boltzmann Transport Equations
• A deep neural network for molecular wave functions in quasi-atomic minimal basis representation
• 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
• Negative piezoelectric response of van der Waals layered bismuth tellurohalides
• Ab initio calculation of spin fluctuation spectra using time dependent density functional perturbation theory, planewaves, and pseudopotentials
• A route to room temperature ferromagnetic ultrathin SrRuO${}_3$ films
• Theory and applications of generalized Pipek--Mezey Wannier functions
• First-principles study of the infrared spectrum in liquid water from a systematically improved description of H-bond network
• Optimizing superconductivity: from cuprates via nickelates to palladates
• Superconductivity and Fermi Surface Nesting in the Candidate Dirac Semimetal NbC
• Coupling of three-spin qubits to their electric environment
• Ultrafast Hot Phonon Dynamics in MgB${}_2$ Driven by Anisotropic Electron-Phonon Coupling
• Quaternary Heusler Alloy: An Ideal Platform to Realize Triple Point Fermion
• Upper limit on nonlinear optical processes: shift current and second harmonic generation in extended systems
• Manipulating Weyl quasiparticles by orbital-selective photoexcitation in WTe2
• Topological semimetal in honeycomb lattice LnSI
• A Quantum Algorithm to Calculate Band Structure at the EOM Level of Theory
• Floquet engineering of multi-orbital Mott insulators: applications to orthorhombic titanates
• Theory of optical axion electrodynamics and application to the Kerr effect in topological antiferromagnets
• Two-dimensional nonlinear Thouless pumping of matter waves
• An orbitally derived single-atom magnetic memory
• Accurate prediction of Hall mobilities in two-dimensional materials through gauge-covariant quadrupolar contributions
• Nonsymmorphic cubic Dirac point and crossed nodal rings across the ferroelectric phase transition in LiOsO${}_3$
• Disentangling lattice and electronic contributions to the metal-insulator transition from bulk vs. layer confined RNiO${}_3$
• Quantum Spin Hall Effect in Ta${}_2$M${}_3$Te${}_5$ (M = Pd, Ni)
• Antiferroelectric topological insulators in orthorhombic $A$MgBi compounds ($A=$ Li, Na, K)
• Corner charge and bulk multipole moment in periodic systems
• Basic formulation and first-principles implementation of nonlinear magneto-optical effects
• Supermoiré low-energy effective theory of twisted trilayer graphene
• Nontrivial quantum geometry of degenerate flat bands
• Zero-point Renormalization of the Band Gap of Semiconductors and Insulators Using the PAW Method
• Flux states and topological phases from spontaneous time-reversal symmetry breaking in CrSi(Ge)Te${}_3$-based systems
• Characterizing Anomalous High-Harmonic Generation in Solids
• Computation of intrinsic spin Hall conductivities from first principles using maximally-localized Wannier functions
• Photoemission Spectroscopic Evidence for the Dirac Nodal Line in Monoclinic Semimetal SrAs${}_3$
• Magnetic Weyl semimetal in K${}_2$Mn${}_3$(AsO${}_4$)${}_3$ with the minimum number of Weyl points
• Higher Landau-Level Analogs and Signatures of Non-Abelian States in Twisted Bilayer MoTe${}_2$
• Intersublattice magnetocrystalline anisotropy using a realistic tight-binding method based on maximally localized Wannier functions
• Self-consistent ladder D$\Gamma$A approach
• Unified ab initio description of Fröhlich electron-phonon interactions in two-dimensional and three-dimensional materials
• Non-Abelian Bloch oscillations in higher-order topological insulators
• Entanglement polarization for the topological quadrupole phase
• Orbital angular momentum of Bloch electrons: equilibrium formulation, magneto-electric phenomena, and the orbital Hall effect
• A magnetic Weyl semimetallic phase in thin films of Eu${}_2$Ir${}_2$O${}_7$
• Structural and electronic origin of the magnetic structures in hexagonal LuFeO${}_3$
• Koopmans-compliant functionals and potentials and their application to the GW100 test-set
• How to obtain complex transition dipole moments satisfying crystal symmetry and periodicity from ab-initio calculations
• Theoretical investigation of superconductivity in trilayer square-planar nickelates
• Topological quantum transport and spatial entanglement distribution via disordered bulk channel
• Electronic structure of the putative room-temperature superconductor Pb${}_9$Cu(PO${}_4$)${}_6$O
• Tensor network representations of parton wave functions
• SIMPLE code: optical properties with optimal basis functions
• Evaluating the exfoliation of two-dimensional materials with a Green's function surface model
• Optical Spintronics in Organic-Inorganic Perovskite Photovoltaics
• Quasiperiodicity, band topology, and moiré graphene
• Quantum Geometric Contributions to the BKT Transition: Beyond Mean Field Theory
• Tight binding models for ultracold atoms in honeycomb optical lattices
• Electron-plasmon and electron-phonon satellites in the angle-resolved photoelectron spectra of n-doped anatase TiO2
• Chiral Induced Spin Selectivity as a Spontaneous Intertwined Order
• Geometric aspects of nonlinear and nonequilibrium phenomena
• Random Phase Approximation for gapped systems: role of vertex corrections and applicability of the constrained random phase approximation
• Electronic properties of single-layer antimony: Tight-binding model, spin-orbit coupling and the strength of effective Coulomb interactions
• Manipulating Anomalous Hall Antiferromagnets with Magnetic Fields
• Symmetry-adapted modeling for molecules and crystals
• Three-Dimensional Quantum Anomalous Hall Effect in Ferromagnetic Insulators
• Electronic structures and topological properties in nickelates $L{n}_{n+1}$Ni${}_n$O${}_{2n+2}$
• DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages
• DCA${}^{+}$: Dynamical Cluster Approximation with continuous lattice self-energy
• Theory of projections with non-orthogonal basis sets: Partitioning techniques and effective Hamiltonians
• Unraveling materials Berry curvature and Chern-Simons numbers from real-time evolution of Bloch states
• Pairing Obstructions in Topological Superconductors
• Full-bandwidth anisotropic Migdal-Eliashberg theory and its application to superhydrides
• Sublattice structure and topology in spontaneously crystallized electronic states
• Electron-phonon properties and superconductivity of doped antimonene
• Emergent dual topology in the three-dimensional Kane-Mele Pt${}_2$HgSe${}_3$
• Current-induced orbital magnetization in systems without inversion symmetry
• Transport Spin Polarization of Noncollinear Antiferromagnetic Antiperovskites
• Mapping quantum geometry and quantum phase transitions to real space by a fidelity marker
• Linear and quadratic magnetoresistance in the semimetal SiP2
• Spin-resolved optical conductivity of two-dimensional group-VIB transition-metal dichalcogenides
• A quadrupolar exchange-only spin qubit
• Cubic 3D Chern photonic insulators with orientable large Chern vectors
• Photoemission Signatures of Non-Equilibrium Carrier Dynamics from First Principles
• Selectively Localized Wannier Functions
• Intermediate Polaronic Charge Transport in Organic Crystals from a Many-Body First-Principles Approach
• High-throughput Discovery of Topologically Non-trivial Materials using Spin-orbit Spillage
• Circular Photogalvanic Effect in Organometal Halide Perovskite CH${}_3$NH${}_3$PbI${}_3$
• Shift current response in elemental two-dimensional ferroelectrics
• Correlations turn electronic structure of finite-layer nickelates upside down
• The interacting Rice-Mele model: bulk and boundaries
• Generating quantum multi-criticality in topological insulators by periodic driving
• Robust determination of maximally-localized Wannier functions
• Coulomb interactions and screening effects in few-layer black phosphorus: a tight-binding consideration beyond the long-wavelength limit
• High Curie temperature half metallic 2D M2Se3 (M = Co, Ni, and Pd) monolayers with superior mechanical flexibility
• Smooth gauge and Wannier functions for topological band structures in arbitrary dimensions
• Observation of topological electronic structure in quasi-1D superconductor TaSe3
• Interactions of adsorbed CO${}_2$ on water ice at low temperatures
• Correlated Insulating Phases in the Twisted Bilayer Graphene
• Interfacial crystal Hall effect reversible by ferroelectric polarization
• Surface polarization and edge charges
• Lattice model for the Coulomb interacting chiral limit of the magic angle twisted bilayer graphene: symmetries, obstructions and excitations
• Does filling-dependent band renormalization aid pairing in twisted bilayer graphene?
• Chemical bonding origin of the thermoelectric power factor in Half-Heusler semiconductors
• Valley Hall effect in disordered monolayer MoS2 from first principles
• Emergence of quantum critical charge and spin-state fluctuations near the pressure-induced Mott transition in MnO, FeO, CoO, and NiO
• Anisotropic two-dimensional screening at the surface of black phosphorus
• Strain-induced insulator-to-metal transition in LaTiO3 within DFT+DMFT
• Local theory of the insulating state
• Coupled topological flat and wide bands: Quasiparticle formation and destruction
• Ab initio theory of free-carrier absorption in semiconductors
• Diamagnetic response and phase stiffness for interacting isolated narrow bands
• The CECAM Electronic Structure Library and the modular software development paradigm
• First-Principles Study of Two-Dimensional Ferroelectrics Using Self-Consistent Hubbard Parameters
• Electron irradiation effects on superconductivity in PdTe${}_2$: an application of a generalized Anderson theorem
• Two-dimensional topological superconductivity with antiferromagnetic insulators
• Ferromagnetic Dirac-Nodal Semimetal Phase of Stretched Chromium Dioxide
• DFT+DMFT calculations of the complex band and tunneling behavior for the transition metal monoxides MnO, FeO, CoO and NiO
• First principle investigation of Tunnel FET based on nanoribbons from topological two-dimensional material
• Quantum Computation for Periodic Solids in Second Quantization
• Local Topological Markers in Odd Dimensions
• Quantum phases in tunable state-dependent hexagonal optical lattices
• Fragility of Fermi arcs in Dirac semimetals
• Polarization-Modulated Angle-Resolved Photoemission Spectroscopy: Towards Circular Dichroism without Circular Photons and Bloch Wavefunction Reconstruction
• Two-dimensional plasmonic polarons in n-doped monolayer MoS2
• First-principles investigation of magnetic and transport properties in hole-doped shandite compounds Co${}_3$In${}_x$Sn${}_{2-x}$S${}_2$
• Ferromagnetic helical nodal line and Kane-Mele spin-orbit coupling in kagome metal Fe3Sn2
• Orbital-resolved DFT+U for molecules and solids
• Electron-phonon coupling and pairing mechanism in $\beta$--Bi${}_2$Pd centrosymmetric superconductor
• Modeling many-body physics with Slave-Spin Mean-Field: Mott and Hund's physics in Fe-superconductors
• Quadratic pseudospectrum for identifying localized states
• A Gauge Invariant Formulation of Interband and Intraband Currents in Solids
• One-dimensional half-metallic interfaces of two-dimensional honeycomb insulators
• Topological Electronic States in HfRuP Family Superconductors
• Ab initio calculation of the spin lattice relaxation time $T_1$ for nitrogen-vacancy centers in diamond
• Periodic Local Coupled-Cluster Theory for Insulators and Metals
• Ab initio studies of ionization potentials of hydrated hydroxide and hydronium
• Peculiar bonding associated with atomic doping and hidden honeycombs in borophene
• Long distance coupling of resonant exchange qubits
• Bose-Einstein condensation temperature of weakly interacting atoms
• Chern-insulator phase in antiferromagnets
• Strongly electron-correlated semimetal RuI${}_3$ with a layered honeycomb structure
• Origin and Large Enhancement of Large Spin Hall Angle in Weyl Semimetals LaAl$X$ ($X$=Si, Ge)
• Construction of real-valued localized composite Wannier functions for insulators
• Mirror Protected Multiple Nodal Line Semimetals and Material Realization
• Elliott-Yafet Spin-Phonon Relaxation Times from First Principles
• First-principles calculation of the bulk magnetoelectric monopolization: Berry phase and Wannier function approaches
• Critical role of device geometry for the phase diagram of twisted bilayer graphene
• Electron-phonon interaction and longitudinal-transverse phonon splitting in doped semiconductors
• Chiral Pseudo Spin Liquids in Moire Heterostructures
• Control of interlayer delocalization in 2H transition metal dichalcogenides
• Dual Haldane sphere and quantized band geometry in chiral multifold fermions
• Finite electric displacement simulations of polar ionic solid-electrolyte interfaces: Application to NaCl(111)/aqueous NaCl solution
• Magnetism of sodium superoxide
• An accurate tight binding model for twisted bilayer graphene describes topological flat bands without geometric relaxation
• Dielectric constant of supercritical water in a large pressure-temperature range
• Efficient tensor network representation for Gutzwiller projected states of paired fermions
• Non-collinear magnetic structure and multipolar order in Eu${}_2$Ir${}_2$O${}_7$
• Charge transfer across transition metal oxide interfaces: emergent conductance and new electronic structure
• Large Band Gap Quantum Anomalous Hall Phase in Hexagonal Organometallic Frameworks
• Phonon Self-Energy Corrections: To Screen, or Not to Screen
• Effect of epitaxial strain on the electronic structure and magnetic correlations in infinite-layer (Nd,Sr)NiO${}_2$
• A perspective on machine learning and data science for strongly correlated electron problems
• Majorana bands, Berry curvature, and thermal Hall conductivity in the vortex state of a chiral p-wave superconductor
• Electronic properties of nickelate superconductor R3Ni2O7 with oxygen vacancies
• Propagation of maximally localized Wannier functions in real-time TDDFT
• koopmans: an open-source package for accurately and efficiently predicting spectral properties with Koopmans functionals
• Semi-Dirac Fermions in a Topological Metal
• Discovery of a weak topological insulating state and van Hove singularity in triclinic RhBi2
• Unifying topological phase transitions in noninteracting, interacting, and periodically driven systems
• Bistritzer-MacDonald dynamics in twisted bilayer graphene
• Symmetry and localization in periodic crystals: triviality of Bloch bundles with a fermionic time-reversal symmetry
• First-principles quantum transport modeling of spin-transfer and spin-orbit torques in magnetic multilayers
• Experimental Evidence that Zn Impurities Pin Pair-Density-Wave Order in La${}_{2-x}$Ba${}_x$CuO${}_4$
• Precise Programmable Quantum Simulations with Optical Lattices
• Broken adiabaticity induced by Lifshitz transition in MoS${}_2$ and WS${}_2$ single layers
• Nonadiabatic coupling effects in MgB${}_2$ reexamined
• Ferromagnetic Type-II Weyl Semimetal in Pyrite Chromium Dioxide
• Structural and electronic properties of epitaxially-strained LaVO_3 from density functional theory and dynamical mean-field theory
• Magnetic Bloch Theorem and Reentrant Flat Bands in Twisted Bilayer Graphene at $2\pi$ Flux
• Phonon-Induced Topological Transition to a Type-II Weyl Semimetal
• Electronic correlations at paramagnetic $(001)$ and $(110)$ NiO surfaces: Charge-transfer and Mott-Hubbard-type gaps at the surface and subsurface of $(110)$ NiO
• A Photoinduced Floquet Mixed-Weyl Semimetallic Phase in a Carbon Allotrope
• Room-Temperature Ferromagnetic Topological Phase in CrO${}_2$: From Tripe Fermions to Weyl Fermions
• Chemical bonding and Born charge in 1T-HfS${}_2$
• Microscopic toy model for magnetoelectric effect in polar Fe${}_2$Mo${}_3$O${}_8$
• Strongly correlated doped hole carriers in the superconducting nickelates: Their location, local many-body state, and low-energy effective Hamiltonian
• Unconventional anomalous Hall effect from magnetization parallel to the electric field
• Hund-enhanced electronic compressibility in FeSe and its correlation with T${}_c$
• The Wannier Function Software Ecosystem for Materials Simulations
• Magnetic exchange interactions in SrMnO${}_3$
• Scaling and renormalization in the modern theory of polarization: application to disordered systems
• High-throughput screening of 2D materials identifies p-type monolayer WS${}_2$ as potential ultra-high mobility semiconductor
• Strongly correlated double Dirac fermions
• Microscopic theory of electric polarization induced by skyrmionic order in GaV${}_4$S${}_8$
• Quasiparticle $GW$ band structures and Fermi surfaces of bulk and monolayer NbS${}_2$
• On the effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides
• Photo-induced electronic and spin topological phase transitions in monolayer bismuth
• Quantum spin liquid and cluster Mott insulator phases in the Mo${}_3$O${}_8$ magnets
• Conditions for electronic hybridization between transition-metal dichalcogenide monolayers and physisorbed carbon-conjugated molecules
• Neural network representation of electronic structure from $ab$ $initio$ molecular dynamics
• Cavity engineering of solid-state materials without external driving
• Berry Phase and Topology in Ultrastrongly Coupled Quantum Light-Matter Systems
• Hubbard Models for Quasicrystalline Potentials
• Hidden Breathing Kagome Topology in Hexagonal Transition Metal Dichalcogenides
• Two-dimensional chromium bismuthate: A room-temperature Ising ferromagnet with tunable magneto-optical response
• Topological invariants to characterize universality of boundary charge in one-dimensionalinsulators beyond symmetry constraints
• Real-time scattering of interacting quasiparticles in quantum spin chains
• Topological semimetal phases manifested in transition metal dichalcogenides intercalated with 3d metals
• Weyl-type topological phase transitions in fractional quantum Hall like systems
• DMRG study of strongly interacting ${\mathbb{Z}}_2$ flatbands: a toy model inspired by twisted bilayer graphene
• Modeling electronic response properties with an explicit-electron machine learning potential
• Describing Migdal effects in diamond crystal with atom-centered localized Wannier functions
• Bulk-and-edge to corner correspondence
• Ab initio exploration of short-pitch skyrmion materials: Role of orbital frustration
• Landau Levels in 2D materials using Wannier Hamiltonians obtained by first principles
• Non-Abelian Hopf-Euler insulators
• Chiral Dirac-like fermion in spin-orbit-free antiferromagnetic semimetals
• Theory of Generalized Landau Levels and Implication for non-Abelian States
• The ab initio study of unconventional superconductivity in CeCoIn${}_5$ and FeSe
• Exploring topological double-Weyl semimetals with cold atoms in optical lattices
• Quadrupole moments, edge polarizations, and corner charges in the Wannier representation
• Phonon-assisted optical absorption of SiC polytypes from first principles
• Thermally-Enhanced Fröhlich Coupling in SnSe
• Multiple Symmetry-Protected Dirac Nodal Lines in A Quasi-One-Dimensional Semimetal
• Edge states at nematic domain walls in FeSe films
• Projectability disentanglement for accurate and automated electronic-structure Hamiltonians
• Inter-orbital singlet pairing in Sr${}_2$RuO${}_4$: a Hund's superconductor
• Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals
• Spin dependence of ferroelectric polarization in the double exchange model for manganites
• Large Chiral Orbital Texture and Orbital Edelstein Effect in Co/Al Heterostructure
• KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set
• An electronic origin of charge order in infinite-layer nickelates
• Large thermoelectric power factor of high-mobility 1T'' phase of transition-metal dichalcogenides
• Flat band superconductivity in a system with a tunable quantum metric : the stub lattice
• Strong electron-phonon and band structure effects in the optical properties of high pressure metallic hydrogen
• Topological flat bands without magic angles in massive twisted bilayer graphenes
• Self-consistent linear response for the spin-orbit interaction related properties
• Hund excitations and the efficiency of Mott solar cells
• High-throughput screening for Weyl Semimetals with S${}_4$ Symmetry
• The direct and indirect optical absorptions of cubic BAs and BSb
• Valley contrasting bulk photovoltaic effect in antiferromagnetic MnPSe${}_3$ monolayer
• Cubic interaction parameters for t2g Wannier orbitals
• Engineering Dirac states in graphene: Coexisting type-I and type-II Floquet-Dirac fermions
• Spin-orbit spillage as a measure of band inversion in insulators
• Superconductivity-induced spectral weight transfer due to quantum geometry
• A theoretical approach for electron dynamics and ultrafast spectroscopy
• Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based $Ab$ $Initio$ Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles
• Local force method for the ab initio tight-binding model with spin-dependent hopping
• Screening in orbital-density-dependent functionals
• Low field electron mobility in $\alpha -G{a}_2{O}_3$: An ab-initio approach
• Classification of materials with phonon angular momentum and microscopic origin of angular momentum
• Thermodynamic approach to electric quadrupole moments
• Direct detection of dimer orbitals in Ba${}_5$AlIr${}_2$O${}_{11}$
• Giant Bulk Electro-photovoltaic Effect in Hetero-nodal-line Systems
• On the construction of composite Wannier functions
• Coexistence of topological Weyl and nodal-ring states in ferromagnetic and ferrimagnetic double perovskites
• Localised Magnetism in 2D Electrides
• Combining Electron-Phonon and Dynamical Mean-Field Theory Calculations of Correlated Materials: Transport in the Correlated Metal Sr${}_2$RuO${}_4$
• Efficient Ab-initio Multiplet Calculations for Magnetic Adatoms on MgO
• Role of Interlayer Coupling in the Second Harmonic Generation of Bilayer Transition-metal Dichalcogenides
• Optimizing spin-orbit splittings in InSb Majorana nanowires
• GdAlSi: An antiferromagnetic topological Weyl semimetal with non-relativistic spin splitting
• First-principles study of magnetic states and the anomalous Hall conductivity of $M$Nb${}_3$S${}_6$ ($M$=Co, Fe, Mn, and Ni)
• Lone Pair Rotational Dynamics in Solids
• Quantum phase transitions from analysis of the polarization amplitude
• Novel Chern insulators with half-metallic edge states
• Surface charge theorem and topological constraints for edge states: An analytical study of one-dimensional nearest-neighbor tight-binding models
• Computational Design of Moiré Assemblies Aided by Artificial Intelligence
• Correlation-corrected band topology and topological surface states in iron-based superconductors
• $Abinitio$ study of Li-Mg-B superconductors
• Anomalous charge pumping in a one-dimensional optical superlattice
• Non-Compact Atomic Insulators
• Unified characterization for higher-order topological phase transitions
• Spin-orbit coupling and strong electronic correlations in cyclic molecules
• Geometry and Topology Tango in Ordered and Amorphous Chiral Matter
• Electron mobility of SnO2 from first principles
• Charge self-consistent electronic structure calculations with dynamical mean-field theory using Quantum ESPRESSO, Wannier90 and TRIQS
• Horizontal Line Nodes in Sr2RuO4 Proved by Spin Resonance
• Metal-insulator transition in CaVO${}_3$ thin films: interplay between epitaxial strain, dimensional confinement, and surface effects
• DFT+DMFT study of spin-charge-lattice coupling in covalent LaCoO${}_3$
• Wannier Function Methods for Topological Modes in 1D Photonic Crystals
• MgTa2N3: A new reference Dirac semimetal
• Ab initio study of lattice dynamics of group IV semiconductors using pseudohybrid functionals for extended Hubbard interactions
• Decomposition and embedding in the stochastic $GW$ self-energy
• Ferromagnetic nodal-line metal in monolayer {\em h}-InC
• Plasmonically assisted channels of photoemission from metals
• Electronic properties of transition metal atoms on Cu${}_2$N/Cu(100)
• Instantaneous response and quantum geometry of insulators
• Electron-phonon interaction and phonons in 2d doped semiconductors
• Photo-magnetization in two-dimensional sliding ferroelectrics
• Microscopic polarization and magnetization fields in extended systems
• Interacting Topological Quantum Chemistry in 2D: Many-body Real Space Invariants
• Surface-dominated conductance scaling in Weyl semimetal NbAs
• Stability of fractional Chern insulators with a non-Landau level continuum limit
• Spin gap and L modulated intensity at the low-energy incommensurate magnetic fluctuations in the superconducting state of Sr2RuO4
• Scaling of the bulk polarization in extended and localized phases of a quasiperiodic model
• Fast real-time time-dependent hybrid functional calculations with the parallel transport gauge and the adaptively compressed exchange formulation
• Fast and Accurate Prediction of Material Properties with Three-Body Tight-Binding Model for the Periodic Table
• Facile ab initio approach for self-localized polarons from canonical transformations
• Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW
• Theory of polarization textures in crystal supercells
• Tutorial: Classifying Photonic Topology Using the Spectral Localizer and Numerical $K$-Theory
• A computational method to estimate spin-orbital interaction strength in solid state systems
• Dispersion Suppressed Topological Thouless Pumping
• Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
• Derivation of RKKY Interaction between Multipole Moments in CeB${}_6$ by the Effective Wannier Model based on the Bandstructure Calculation
• Ultrafast relaxation of symmetry-breaking photo-induced atomic forces
• Multi-scale approach to first-principles electron transport beyond 100 nm
• Anisotropic Correlated Electronic Structure of Colossal Thermopower Marcasite FeSb${}_2$
• Infinite-layer fluoro-nickelates as $d^9$ model materials
• Universal higher-order bulk-boundary correspondence of triple nodal points
• Derivation of the spin Hamiltonians for Fe in MgO
• Importance of ligand on-site interactions for the description of Mott-insulators in DFT+DMFT
• Chiral Dirac fermion in a collinear antiferromagnet
• Efficient technique for ab-initio calculation of magnetocrystalline anisotropy energy
• Symmetry protection and giant Fermi arcs from multifold fermions in binary, ternary, and quaternary compounds
• Emergence of Topological insulator and Nodal line semi-metal states in XX'Bi (X=Na, K, Rb, Cs; X'=Ca, Sr)
• Duality between atomic configurations and Bloch states in twistronic materials
• Enhanced Thermoelectric Properties in a New Silicon Crystal Si24 with Intrinsic Nanoscale Porous Structure
• First-principles theory of giant Rashba-like spin-splitting in bulk ferroelectrics
• Ab Initio Generalized Langevin Equation
• Probing Chern number by opacity and topological phase transition by a nonlocal Chern marker
• Prediction of superconductivity and topological aspects in single-layer $\beta$-Bi${}_2$Pd
• Topological properties of Mo${}_2$C and W${}_2$C superconductors
• Convenient Peierls phase choice for periodic atomistic systems under magnetic field
• Six-dimensional time-space crystalline structures
• Lithium intercalation in MoS${}_2$ bilayers and implications for moiré flat bands
• Type-II Dirac states in full Heusler compounds XInPd2 (X = Ti, Zr and Hf)
• Tunnel-Field-Effect Spin Filter from Two-Dimensional Antiferromagnetic Stanene
• Section Chern number for a 3D photonic crystal and the bulk-edge correspondence
• Calculated g-factors of 5d double perovskites Ba2NaOsO6 and Ba2YOsO6
• Quantum Anomalous Hall Effect by Coupling Heavy Atomic Layers with CrI${}_3$
• Charge Transfer and $dd$ excitations in AgF${}_2$
• Observation of magnetism induced topological edge state in antiferromagnetic topological insulator MnBi4Te7
• Topological Edge States Induced by Zak's Phase in A3B Monolayers
• Thermoelectric transport of GaAs, InP, and PbTe: Hybrid functional with $k\cdot p$ interpolation versus scissor-corrected generalized gradient approximation
• Impurity bound states as detectors of topological band structures revisited
• Lattice distortion induced first and second order topological phase transition in rectangular high-T${}_{\mathrm{c}}$ superconducting monolayer
• Hierarchy of quasi-symmetries and degeneracies in chiral crystal materials CoSi
• First Principles Quantum Transport with Electron-vibration Interactions: A Maximally Localized Wannier Function Approach
• Magnetic Dirac Fermions and Chern Insulator Supported on Pristine Silicon Surface
• Towards high-throughput many-body perturbation theory: efficient algorithms and automated workflows
• Ultrafast dynamics in normal and Charge Density Wave phase of 2H-NbSe2
• Observation of gapless nodal-line states in NdSbTe
• Emergence of quasi-one-dimensional physics in Mo${}_3$S${}_7$(dmit)${}_3$, a nearly-isotropic three-dimensional molecular crystal
• Design of laser-coupled honeycomb optical lattices supporting Chern insulators
• Donor-Acceptor Pairs in Wide-Bandgap Semiconductors for Quantum Technology Applications
• Broken symmetry driven topological semi-metal to gaped phase transitions in SrAgAs
• Wannier Function Perturbation Theory: Localized Representation and Interpolation of Wavefunction Perturbation
• MSene: A new large family of two-dimensional transition metal sulfide with MXene structure
• $Abinitio$ derivation of lattice gauge theory dynamics for cold gases in optical lattices
• Single and double electron emission: combination of projection operator and nonequilibrium Green's function approaches
• Increasing the mobility and power-electronics figure of merit of AlGaN with atomically thin AlN/GaN digital-alloy superlattices
• Giant boost of the quantum metric in disordered one dimensional flat band systems
• Measuring Zak phase in room-temperature atoms
• Oxygen Vacancies in Strontium Titanate: a DFT+DMFT study
• Topotactic-hydrogen forms chains in $AB$O${}_2$ nickelate superconductors
• Molecular Polarizability of Water from the Local Dielectric Response Theory
• Effective model for electronic properties of the quasi one-dimensional purple bronze Li0.9Mo6O17 based on ab-initio calculations
• Multi-space excitation as an alternative to the Landauer picture for non-equilibrium quantum transport
• Electron and phonon interactions and transport in ultra-high-temperature ceramic ZrC
• Automated mixing of maximally localized Wannier functions into target manifolds
• Processing quantum signals carried by electrical currents
• Importance of Nuclear Quantum Effects on the Hydration of Chloride Ion
• Group theory of Wannier functions providing the basis for a deeper understanding of magnetism and superconductivity
• Response to polarization and weak topology in Chern insulators
• Extremely large magnetoresistance in the "ordinary" metal ReO3
• Topological Phase Transition in an Archetypal f-electron Correlated System: Ce
• Robust Weyl semimetallic phase in face-centered orthogonal C6 with helical carbon chains
• Hall and Faraday effects in interacting multi-band systems with arbitrary band topology and spin-orbit coupling
• Lecture Notes on Topological Crystalline Insulators
• Magnetic ground state of SrRuO${}_3$ thin film and applicability of standard first-principles approximations to metallic magnetism
• Anomalous Hall effect in weak-itinerant ferrimagnet FeCr${}_2$Te${}_4$
• A Local Representation of the Electronic Dielectric Response Function
• Scaling Behavior of Magnetoresistance and Hall Resistivity in Altermagnet CrSb
• Superconducting properties of MoTe${}_2$ from the $abinitio$ anisotropic Migdal-Eliashberg theory
• Tunable interband and intraband plasmons in twisted double bilayer graphene
• Two-dimensional weak-type topological insulators in inversion symmetric crystals
• On the calculation of crystal field parameters using Wannier functions
• Structural and Dynamic Properties of Solvated Hydroxide and Hydronium Ions in Water from Ab Initio Modeling
• Isoelectronic tuning of heavy fermion systems: Proposal to synthesize Ce3Sb4Pd3
• Unconventional Thermophotonic Charge Density Wave
• Correlated electronic structure, orbital-dependent correlations, and Lifshitz transition in tetragonal FeS
• Cross-dimensional universality classes in static and periodically driven Kitaev models
• Electronic, vibrational, and electron-phonon coupling properties in SnSe${}_2$ and SnS${}_2$ under pressure
• Ab initio study of the nonlinear optical properties and d.c. photocurrent of the Weyl semimetal TaIrTe${}_4$
• Spin-density, charge- and bond-disproportionation wave instability in hole-doped infinite-layer $R$NiO${}_2$
• Symmetry-protected metallic and topological phases in penta-materials
• Ferroelectricity controlled chiral spin textures and anomalous valley Hall effect in the Janus magnet-based multiferroic heterostructure
• Exchange interactions from a nonorthogonal basis set: from bulk ferromagnets to the magnetism in low-dimensional graphene systems
• Self-consistent tight-binding description of Dirac points moving and merging in two dimensional optical lattices
• PYATB: An Efficient Python Package for Electronic Structure Calculations Using Ab Initio Tight-Binding Model
• Optical superlattice for engineering Hubbard couplings in quantum simulation
• Charge States of Ions, and Mechanisms of Charge-Ordering Transitions
• Second-Order Topological Insulator in Two-Dimensional C2N and Its Derivatives
• A comprehensive study of the velocity, momentum and position matrix elements for Bloch states using a local orbital basis
• Magnetization induced local electric dipoles and multiferroic properties of Ba2CoGe2O7
• Anion-polarisation-directed short-range-order in antiperovskite Li${}_2$FeSO
• Tight-binding Piezoelectric Theory and Electromechanical Coupling Correlations for Transition Metal Dichalcogenide Monolayers
• Leveraging Electron-Phonon Interaction to Enhance Thermoelectric Power Factor in Graphene-Like Semimetals
• Superexchange interactions and magnetic anisotropy in MnPSe${}_3$ monolayer
• Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems
• Tunable Dirac Semimetals with Higher-order Fermi Arcs in Kagome Lattices Pd${}_3$Pb${}_2$X${}_2$ (X = S, Se)
• Nonuniform grids for Brillouin zone integration and interpolation
• Faster Exact Exchange in Periodic Systems using Single-precision Arithmetic
• Magnetic molecular orbitals in MnSi
• Effective many-body parameters for atoms in non-separable Gaussian optical potentials
• Electronic structure of topological superconductor candidate Au${}_2$Pb
• Magnetic skyrmion crystal at a topological insulator surface
• Anisotropic spin-polarized conductivity in collinear altermagnets
• Microwave photonic crystals as an experimental realization of a combined honeycomb-kagome lattice
• Hund's metal crossover and superconductivity in the 111 family of iron-based superconductors
• 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
• Symmetry driven topological phases in XAgBi (X=Ba,Sr): An Ab-initio hybrid functional calculations
• Large spin Hall conductivity and excellent hydrogen evolution reaction activity in unconventional PtTe1.75 monolayer
• Electronic band structure and surface states in Dirac semimetal LaAgSb${}_2$
• Anisotropic Electronic Structure of the Two-Dimensional Electron Gas at the AlOx/KTaO3(110) interface
• Helicity-tunable spin Hall and spin Nernst effects in unconventional chiral fermion semimetals XY (X=Co, Rh; Y=Si, Ge)
• Controlled Curie temperature, magnetocrystalline anisotropy, and valley polarization in 2D ferromagnetic Janus 2H-VSeS monolayer
• Search for localized Wannier functions of topological band structures via compressed sensing
• Prospect of high-temperature superconductivity in layered metal borocarbides
• Charge Density Waves and the Hidden Nesting of Purple Bronze K${}_{0.9}$Mo${}_6$O${}_{17}$
• Quantum Anomalous Hall and Half-metallic Phases in Ferromagnetic (111) Bilayers of 4d and 5d Transition Metal Perovskites
• Topological invariants for interacting systems: from twisted boundary condition to center-of-mass momentum
• Modeling the electronic structure of organic materials: A solid-state physicist's perspective
• Visualizing the mixed bonding properties of liquid boron with high resolution Compton scattering
• Quantum optics measurement scheme for quantum geometry and topological invariants
• Topological insulator associated with quantum anomalous Hall phase in ferromagnetic perovskite superlattices
• Roadmap on Quantum Magnetic Materials
• Universal Scaling Behavior of Transport Properties in Non-Magnetic RuO${}_2$
• Temperature-Dependent and Magnetism-Controlled Fermi Surface Changes in Magnetic Weyl Semimetals
• Geometric cumulants associated with adiabatic cycles crossing degeneracy points: Application to finite size scaling of metal-insulator transitions in crystalline electronic systems
• Abundant surface-semimetal phases in three-dimensional obstructed atomic insulators
• Ab initio analysis for initial process of Joule heating in semiconductors
• Antiferromagnetism-induced second-order nonlinear optical responses of centrosymmetric bilayer CrI${}_3$
• Topological metal bands with double-triple-point fermions in optical lattices
• Robust Pipek-Mezey Orbital Localization in Periodic Solids
• Atomically smooth films of CsSb: a chemically robust visible light photocathode
• Effect of dispersion interactions on the properties of LiF in condensed phases
• Kondo effect and its destruction in hetero-bilayer transition metal dichalcogenides
• Chern and Fu-Kane-Mele invariants as topological obstructions
• Unusual Mott transition associated with charge-order melting in BiNiO${}_3$ under pressure
• Robust Gapless Superconductivity in 4Hb-TaS${}_2$
• Superconducting density of states and bandstructure at the surface of the candidate topological superconductor Au2Pb
• Investigating Mechanisms of State Localization in Highly-Ionized Dense Plasmas
• Verification and Validation of zero-point electron-phonon renormalization of the bandgap, mass enhancement, and spectral functions
• Anisotropy of electronic correlations: On the applicability of local theories to layered materials
• Breakdown of the Peierls substitution for the Haldane model with ultracold atoms
• A DMI guide to magnets micro-world
• Chirality polarizations and spectral bulk-boundary correspondence
• First-principles studies of spin-orbital physics in pyrochlore oxides
• Ferromagnetic ferroelectricity due to the Kugel-Khomskii mechanism of the orbital ordering assisted by atomic Hund's second rule effects
• Electron-phonon interaction and zero-field charge carrier transport in the nodal-line semimetal ZrSiS
• Adiabatic corrections for velocity-gauge simulations of electron dynamics in periodic potentials
• Spin-orbit coupling in {Mo${}_3$S${}_7$(dmit)${}_3$}
• Automated optimization of convergence parameters in plane wave density functional theory calculations via a tensor decomposition-based uncertainty quantification
• Photocarrier thermalization bottleneck in graphene
• "Quantum bipolaron" superconductivity from quadratic electron-phonon coupling
• Field-controlled quantum anomalous Hall effect in electron-doped CrSiTe${}_3$ monolayer: a first-principles prediction
• The optical absorption in indirect semiconductor to semimetal PtSe2 arises from direct transitions
• Accuracy of ghost-rotationally-invariant slave-boson theory for multiorbital Hubbard models and realistic materials
• Structural, electronic, and dynamical properties of the tetragonal and collapsed tetragonal phases of KFe${}_2$As${}_2$
• Visualizing band selective enhancement of quasiparticle lifetime in a metallic ferromagnet
• Confinement-driven electronic and topological phases in corundum-derived $3d$-oxide honeycomb lattices
• Theory of intervalley-coherent AFM order and topological superconductivity in tWSe${}_2$
• Quantum geometry of singlet superconductors
• Electronic band structure of Sb2Te3
• From magnetoelectric response to optical activity
• Kagome Materials I: SG 191, ScV${}_6$Sn${}_6$. Flat Phonon Soft Modes and Unconventional CDW Formation: Microscopic and Effective Theory
• Skyrmionic order and magnetically induced polarization change in lacunar spinel compounds GaV${}_4$S${}_8$ and GaMo${}_4$S${}_8$: comparative theoretical study
• Topological Edge and Corner States in Biphenylene Network
• Reliable methods for seamless stitching of tight-binding models based on maximally localized Wannier functions
• A chemical bond-based machine learning model for dipole moment: Application to dielectric properties of liquid methanol and ethanol
• Intertwined non-trivial band topology and giant Rashba spin splitting
• Superexchange theory of electronic polarization driven by relativistic spin-orbit interaction at the half-filling
• Novel Electronic Structure of Nitrogen-Doped Lutetium Hydrides
• Spin-orbit torques and tunable Dzyaloshinskii-Moriya interaction in Co/Cu/Co trilayers
• Structural reconstruction and anisotropic conductance in $4f$-ferromagnetic monolayer
• Thermalization of photoexcited carriers in two-dimensional transition metal dichalcogenides and internal quantum efficiency of van der Waals heterostructures
• Identifying Topological Superconductivity in 2D Transition-Metal Dichalcogenides
• Topological Circular Dichroism in Chiral Multifold Semimetals
• Possible Sliding Regimes in Twisted Bilayer WTe${}_2$
• High-Harmonic Generation with a twist: all-optical characterization of magic-angle twisted bilayer graphene
• Intrinsic Anomalous Hall Effect in a Bosonic Chiral Superfluid
• Tunable band gap in twisted bilayer graphene
• Dielectric and optical markers originating from quantum geometry
• Self-consistent electron lifetimes for electron-phonon scattering
• Relativistic magnetic interactions from non-orthogonal basis sets
• Large anomalous Hall, Nernst effect and topological phases in the 3d-4d/5d based oxide double perovskites
• Optical absorption measurement of spin Berry curvature and spin Chern marker
• Existence and computation of generalized Wannier functions for non-periodic systems in two dimensions and higher
• Rational boundary charge in one-dimensional systems with interaction and disorder
• Parseval frames of exponentially localized magnetic Wannier functions
• Doping a Wigner-Mott insulator: Exotic charge orders in transition-metal dichalcogenide moiré heterobilayers
• Nonsymmorphic symmetry protected node-line semimetal in the trigonal YH3
• Magnetoelectric polarizability: A microscopic perspective
• Spin-dependent Seebeck effect and huge growth of thermoelectric parameters at band edges in H- and F-doped graphene, free-standing and deposited on 4H-SiC(0001) C-face
• The Iterated Projected Position Algorithm for Constructing Exponentially Localized Generalized Wannier Functions for Periodic and Non-Periodic Insulators in Two Dimensions and Higher
• Nickel-Titanium double perovskite: A three-dimensional spin-1 Heisenberg antiferromagnet
• Charge disproportionation and site-selective local magnetic moments in the post-perovskite-type Fe${}_2$O${}_3$ under ultra-high pressures
• Smart local orbitals for efficient calculations within density functional theory and beyond
• Single-layer T'-type nickelates: Ni${}^{1+}$ is Ni${}^{1+}$
• Ta2NiSe5: a candidate topological excitonic insulator with multiple band inversions
• Plasmon-Phonon Hybridization in Doped Semiconductors from First Principles
• Understanding the Ising zigzag antiferromagnetism of FePS3 and FePSe3 monolayers
• Thermal disorder and phonon softening in the ferroelectric phase transition of lead titanate
• Drude weight of an interacting flat-band metal
• Theory of local ${\mathbb{Z}}_2$ topological markers for finite and periodic two-dimensional systems
• First-principles methodology for studying magnetotransport in narrow-gap semiconductors: an application to Zirconium Pentatelluride ZrTe5
• Unusual anisotropic magnetoresistance due to magnetization-dependent spin-orbit interactions
• Prediction of topological phases in metastable ferromagnetic MPX${}_3$ monolayers
• Spin contribution to the inverse Faraday effect of non-magnetic metals
• First-Principles Demonstration of Non-adiabatic Thouless Pumping of Electrons in A Molecular System
• Quantum transport evidence of the boundary states and Lifshitz transition in Bi${}_4$Br${}_4$
• Metal-insulator transition and local-moment collapse in negative charge-transfer CaFeO${}_3$ under pressure
• Magnetoelectric polarizability and optical activity: spin and frequency dependence
• Hidden, one-dimensional, strongly nested, and almost half-filled Fermi surface in Ba${}_2$CuO${}_{3+y}$ superconductors
• Methods for constructing parameter-dependent flat band lattices
• Band geometry from position-momentum duality at topological band crossings
• Multipolar exchange interaction and complex order in insulating lanthanides
• Methods for the construction of interacting many-body Hamiltonians with compact localized states in geometrically frustrated clusters
• Charge-carrier thermalization in bulk and monolayer CdTe from first principles
• Maximally localized Wannier functions within the (L)APW+LO method
• Strain and onsite-correlation tunable quantum anomalous Hall phases in ferromagnetic (111) LaXO${}_3$ bilayers (X$=$Pd, Pt)
• Dielectric properties of condensed systems composed of fragments
• Tunable electronic and magneto-optical properties of monolayer arsenene from GW approximation to large-scale tight-binding simulations
• An efficient method for hybrid density functional calculation with spin-orbit coupling
• Pressure-induced spin-state transition of iron in magnesiowüstite (Fe,Mg)O
• On the construction of Wannier functions in topological insulators: the 3D case
• High- and low-frequency phonon modes in dipolar quantum gases trapped in deep lattices
• First-principles study on the bulk and two-dimensional structures of AMnBi(A =K, Rb, Cs)-family materials
• Dynamics in multiple-well Bose-Einstein condensates
• Electronic structure in a rare-earth based nodal-line semimetal candidate PrSbTe
• Stability-superconductivity map for compressed Na-intercalated graphite
• Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition metal chemistry
• Higher dimensional Wannier functions of multi-parameter Hamiltonians
• Approximate formula for the macroscopic polarization including quantum fluctuations
• Magnetism in doped infinite-layer NdNiO2 studied by combined density functional theory and dynamical mean-field theory
• Localization of generalized Wannier bases implies Chern triviality in non-periodic insulators
• Correlations and incipient antiferromagnetic order within the linear Mn chains of metallic Ti${}_4$MnBi${}_2$
• High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach
• Contrasting Ferromagnetism in Pyrite FeS${}_2$ Induced by Chemical Doping versus Electrostatic Gating
• Ab initio calculation of Hubbard parameters for Rydberg-dressed atoms in an one-dimensional optical lattice
• Co-existence of Topological Non-trivial and Spin Gapless Semiconducting Behavior in MnPO${}_4$: A Composite Quantum Compound
• Thermodynamic electric quadrupole moments of nematic phases from first-principles calculation
• Electronic correlations in dense iron: from moderate pressure to Earth's core conditions
• Linear response theories for interatomic exchange interactions
• Anomalous ferromagnetism and magneto-optical Kerr effect in semiconducting double perovskite Ba2NiOsO6 and its (111) (Ba2NiOsO6)/(BaTiO3)10 superlattice
• Quantum Valley and Sub-valley Hall Effect in the Large Angle Twisted Bilayer Graphene
• Frustrated charge density wave and quasi-long-range bond-orientational order in the magnetic kagome FeGe
• Renormalizing Antiferroelectric Nanostripes in ${\beta }^{\prime }-{\mathrm{In}}_2{\mathrm{Se}}_3$ via Optomechanics
• Tensor network strategies for calculating biexcitons and trions in monolayer 2D materials beyond the ground state
• Higher order exchange driven noncoplanar magnetic state and large anomalous Hall effects in electron doped kagome magnet Mn${}_3$Sn
• Plasmonic Quantum Dots in Twisted Bilayer Graphene
• Ultrafast Carrier Relaxation Dynamics in a Nodal-Line Semimetal PtSn${}_4$
• Nonlocal optical conductivity of Fermi surface nesting materials
• Tunable Half-Metallicity and Edge Magnetism of H-saturated InSe Nanoribbons
• Electronic correlations, spectral and magnetic properties of ZrZn${}_2$
• Nature of the Magnetic Interactions in Sr${}_3$NiIrO${}_6$
• Excitonic Instabilities and Insulating States in Bilayer Graphene
• Intrinsic torque on the orbital angular momentum in an electric field
• Tailoring the anomalous Hall effect of SrRuO${}_3$ thin films by strain: a first principles study
• Quantum Geometry and the Hidden Scales in Materials
• Doping fingerprints of spin and lattice fluctuations in moiré superlattice systems
• Low-Energy Model and Electron-Hole Doping Asymmetry of Single-Layer Ruddlesden-Popper Iridates
• Localised Wannier orbital basis for the Mott insulators GaV4S8 and GaTa4Se8
• Interaction-induced metallic state in graphene on hexagonal boron nitride
• DFT2kp: effective kp models from ab-initio data
• Strain-Tuned Magnetic Frustration in a Square Lattice $J_1$-$J_2$ Material
• First principles study of topological phase in chains of $3d$ transition metals
• Spin-neutral currents for spintronics
• Unique surface-state connection between Weyl and nodal ring fermions in ferromagnetic material Cs2MoCl6
• Spin-orbit Hamiltonian for organic crystals from first principles electronic structure and Wannier functions
• Wannier functions using a discrete variable representation for optical lattices
• Unified First-Principles Study of the Anomalous Hall Effect Based on Exact Muffin-Tin Orbitals
• Population Analysis with Wannier Orbitals
• Gate induced enhancement of spin-orbit coupling in dilute fluorinated graphene
• Large anomalous Hall effect induced by gapped nodal lines in GdZn and GdCd
• PY-Nodes: An ab-initio python code for searching nodes in a material using Nelder-Mead's simplex approach
• Symmetry manipulation of nonlinear optical effect for metallic TMDC
• Separate-path electron and hole transport across pi-stacked ferroelectrics for photovoltaic applications
• Electron correlations and $T$-breaking density wave order in a ${\mathbb{Z}}_2$ kagome metal
• Engineering spectral properties of non-interacting lattice Hamiltonians
• Scaling theory of wave confinement in classical and quantum periodic systems
• Origin of the orbital polarization of Co${}^{2+}$ in La${}_2$CoTiO${}_6$ and (LaCoO${}_3$)${}_1$+(LaTiO${}_3$)${}_1$ : a DFT+$U$ and DMFT study
• Quantum Computation for Predicting Electron and Phonon Properties of Solids
• From high-$T_c$ to low-$T_c$: Multi-orbital effects in transition metal oxides
• Realistic many-body approaches to materials with strong nonlocal correlations
• Superexchange and spin-orbit coupling in monolayer and bilayer chromium trihalides
• Two-phonon scattering in non-polar semiconductors: a first-principles study of warm electron transport in Si
• Phase transitions and spin-state of iron in FeO at the conditions of Earth's deep interior
• Wannier Topology and Quadrupole Moments for a generalized Benalcazar-Bernevig-Hughes Model
• Topological Phase Transition in Layered XIn${}_2$P${}_2$ (X = Ca, Sr)
• Symmetric Wannier states and tight-binding model for quantum spin Hall bands in AB-stacked MoTe${}_2$/WSe${}_2$
• Nanoskyrmion engineering with $sp$-electron materials: Sn monolayer on SiC(0001) surface
• Fingerprints of spin-current physics on magnetoelectric response in the spin-$1/2$ magnet Ba${}_2$CuGe${}_2$O${}_7$
• Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds
• Enhanced path sampling using subtrajectory Monte Carlo moves
• Including many-body effects into the Wannier-interpolated quadratic photoresponse tensor
• Signatures of many-body localization of quasiparticles in a flat band superconductor
• Closing in on possible scenarios for infinite-layer nickelates: comparison of dynamical mean-field theory with angular-resolved photoemission spectroscopy
• Quantum geometrical properties of topological materials
• Detecting the spread of valence band Wannier functions by optical sum rules
• Multipolar magnetism in $5d^2$ vacancy-ordered halide double perovskites
• PdSe2 based field-effect transistors
• Electronic correlation effects and local magnetic moments in L1${}_0$ phase of FeNi
• Discovery of Ĉ${}_2$ rotation anomaly in topological crystalline insulator SrPb
• Interface tool from Wannier90 to RESPACK: wan2respack
• Single-site DFT+DMFT for vanadium dioxide using bond-centered orbitals
• Analysis of charge states in the mixed valent ionic insulator AgO
• Numerical construction of Wannier functions through homotopy
• Energy density as a probe of band representations in photonic crystals
• High-throughput calculations of spin Hall conductivity in non-magnetic 2D materials
• Spin and anomalous Hall effects emerging from topological degeneracy in Dirac fermion system CuMnAs
• Orbital-selective coherence-incoherence crossover and metal-insulator transition in Cu-doped NaFeAs
• Bosonic fractional quantum Hall conductance in shaken honeycomb optical lattices without flat bands
• Statistical mechanics approach to the electric polarization and dielectric constant of band insulators
• Non-centrosymmetric, transverse structural modulation in SrAl4, and elucidation of its origin in the BaAl4 family of compounds
• $\text{Ab initio}$ derivation of effective Hamiltonian for La${}_2$CuO${}_4$/La${}_{1.55}$Sr${}_{0.45}$CuO${}_4$ heterostructure
• Phonon-limited carrier mobilities and Hall factors in 4H-SiC from first principles
• Hole sp3-character and delocalization in (Ga,Mn)As revised with pSIC and MLWF approaches - newly found spin-unpolarized gap states of s-type below 1% of Mn
• Protected Gapless Edge States In Trivial Topology
• Optical lattice for tripod-like atomic level structure
• Dirac fermion and superconductivity in two-dimensional transition-metal MOH (M= Zr, Hf )
• Magnetic Bulk Photovoltaic Effect: Strong and Weak Field
• Large Fermi-arc and robust Weyl semimetal phase in Ag${}_2$S
• Disorder-Induced Delocalization in Magic-Angle Twisted Bilayer Graphene
• Intertwined charge and spin instability of La${}_3$Ni${}_2$O${}_7$
• Seeing moiré: convolutional network learning applied to twistronics
• Quantum fluctuations lead to glassy electron dynamics in the good metal regime of electron doped KTaO3
• Polarization and orbital magnetization in Chern insulators: A microscopic perspective
• A diagnosis of explicit symmetry breaking in the tight-binding constructions for symmetry-protected topological systems
• Electronic correlations and long-range magnetic ordering in NiO tuned by pressure
• Reciprocal space study of Heisenberg exchange interactions in ferromagnetic metals
• Effect of C-face 4H-SiC(0001) deposition on thermopower of single and multilayer graphene in AA, AB and ABC stacking
• Spin-Hall effect in topological materials: Evaluating the proper spin current in systems with arbitrary degeneracies
• Exact Exchange with Range-separated Algorithm for Thermodynamic Limit of Periodic Hartree-Fock Theory
• Spread balanced Wannier functions: Robust and automatable orbital localization
• $GW$+EDMFT investigation of Pr${}_{1-x}$Sr${}_x$NiO${}_2$ under pressure
• Momentum-Resolved Signatures of Carrier Screening Effects on Electron-Phonon Coupling in MoS${}_2$
• Regularized lattice theory for spatially dispersive nonlinear optical conductivities
• Electronic structure and Magneto-transport in MoS${}_2$/Phosphorene van der Waals heterostructure
• On the cuprates' universal waterfall feature: evidence of a momentum-driven crossover
• Topological Nontrivial Phase in Hexagonal Antiperovskites A3BiB (A=Ba,Sr; B=P,N)
• Fermionic analogue of black hole radiation with a super high Hawking temperature
• The electronic structure and disorder effect of La${}_3$Ni${}_2$O${}_7$ superconductor
• Charge order and Mott insulating ground states in small-angle twisted bilayer graphene
• Geometry of projected connections, Zak phase, and electric polarization
• Realizing multiband states with ultracold dipolar quantum simulators
• Majorana corner modes in unconventional monolayers of the 1T-PtSe2 family
• Correlation effects in the electronic structure of the Ni-based superconducting KNi2S2
• Raman and IR spectra of water under graphene nanoconfinement at ambient and extreme pressure-temperature conditions: a first-principles study
• Effect of Electron-Phonon Interaction and Ionized Impurity Scattering on the Room Temperature Thermoelectric Properties of Bulk $MoS{e}_2$
• Optimally Localized Wannier Functions for 2D Chern Insulators
• Diagrammatic quantum Monte Carlo toward the calculation of transport properties in disordered semiconductors
• Plasmons in phosphorene nanoribbons
• Magnetism-induced second-order nonlinear optical responses in multiferroic BiFeO${}_3$
• Evolution of the Fermi surface of arsenic through the rhombohedral to simple-cubic phase transition: a Wannier interpolation study
• Revisiting Bloch electrons in magnetic field: Hofstadter physics via hybrid Wannier states
• Kagome surface states and weak electronic correlation in vanadium-kagome metals
• Topological invariants of eigenvalue intersections and decrease of Wannier functions in graphene
• Symmetry-adapted closest Wannier modeling based on complete multipole basis set
• Simulating Higher-Order Topological Insulators in Density Wave Insulators
• Theoretical study on hot-carrier generation, transport and injection in TiN/TiO${}_2$ junction
• Pitfalls and solutions for perovskite transparent conductors
• Boson Slave Solver (BoSS) v1.1
• Gate-tunable imbalanced Kane-Mele model in encapsulated bilayer jacutingaite
• Pressure-induced superconductivity reentrant in transition metal dichalcogenide TiSe2
• Ab initio many-body photoemission theory of transverse energy distribution of photoelectrons: PbTe(111) as a case study with experimental comparisons
• Quantum oscillations and weak anisotropic resistivity in the chiral Fermion semimetal PdGa
• Efficient extraction of resonant states in systems with defects
• Electric polarization and its quantization in one-dimensional non-Hermitian chains
• LinReTraCe: The Linear Response Transport Centre
• Vector Chirality $\kappa$ Driven Topological Phase Transition and the Associated Anomalous Hall Conductivity Tuning in a Non-Collinear Antiferromagnet
• Training biases in machine learning for the analytic continuation of quantum many-body Green's functions
• Pfaffian invariant identifies magnetic obstructed atomic insulators
• Hidden excitonic quantum states with broken time-reversal symmetry
• Shift photoconductivity in the Haldane model
• Exciton and light induced ferromagnetism from doping a moiré Mott insulator
• A fully ab initio approach to inelastic atom-surface scattering
• Hubbard parameters for programmable tweezer arrays
• Emergent superconductivity in doped ferroelectric hafnia
• LAN -- A materials notation for 2D layered assemblies
• Switchable in-plane anomalous Hall effect by magnetization orientation in monolayer ${\mathrm{Mn}}_3{\mathrm{Si}}_2{\mathrm{Te}}_6$
• Nonlinear breathers with crystalline symmetries
• MXene Fe2C as a promising candidate for the 2D XY ferromagnet
• Topological pumping induced by spatiotemporal modulation of interaction
• Band Structure and Fermi Surface Nesting in $LaS{b}_2$
• Charge transfer in LaVO${}_3$/LaTiO${}_3$ multilayers: strain-controlled dimensionality of interface metallicity between two Mott insulators
• Piezoresistivity as a Fingerprint of Ferroaxial Transitions
• Velocity Scanning Tomography for Room-Temperature Quantum Simulation
• First-principles design of ambient-pressure Mg${}_x$B${}_2$C${}_2$ and Na${}_x$BC superconductors
• Efficient O($N$) divide-conquer method with localized natural orbitals
• Existence of dual topological phases in Sn-based ternary chalcogenides
• Type-II Dirac line node in strained Na3N
• Multipeak Negative Differential Resistance from Interplay between Nonlinear Stark Effect and Double-Branch Current Flow
• Giant coercivity and enhanced intrinsic anomalous Hall effect at vanishing magnetization in a compensated kagome ferrimagnet
• A theory of the quantum spin liquid in the hyper-honeycomb metal-organic framework [(C${}_2$H${}_5$)${}_3$NH]${}_2$Cu${}_2$(C${}_2$O${}_4$)${}_3$ from first principles
• Superconductivity governed by Janus-faced fermiology in strained bilayer nickelates
• Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework
• Topological Corner Modes by Composite Wannier States in Glide-Symmetric Photonic Crystal
• Mapping the Current-Current Correlation Function Near a Quantum Critical Point
• Strong charge and spin fluctuations in La${}_2$O${}_3$Fe${}_2$Se${}_2$
• Two-dimensional anisotropic Dirac materials PtN4C2 and Pt2N8C6 with quantum spin and valley Hall effects
• Bulk Superconductivity in the Dirac Semimetal TlSb
• Destiny of optical lattices with strong intersite interactions
• The princess and the pea: on the outsized role of inter-layer ligands in copper-pyrazine antiferromagnets
• Localized Wannier function based tight-binding models for two-dimensional allotropes of bismuth
• Giant Crystal Hall Effect in Collinear Antiferromagnetic $\gamma$-FeMn
• One-dimensional s-p superlattice
• Electric polarization and magnetization in metals
• Intrinsic surface dipole in topological insulators
• Localization of weakly interacting bosons in two dimensions: disorder vs lattice geometry effects
• Giant Anisotropic Magnetoresistance in Magnetic Monolayers CrPX3 (X = S, Se, Te) due to symmetry breaking between the in-plane and out-of-plane crystallographic axes
• New memory devices based on the proton transfer process
• Automated construction of maximally localized Wannier functions for bands with nontrivial topology
• Quantum geometric origin of the Meissner effect and superfluid weight marker
• Intrinsic Orbital Origin for the Chirality-Dependent Nonlinear Planar Hall Effect of Topological Nodal Fermions in Chiral Crystals
• Models of Mixed Matter
• Compact Wannier Functions in One Dimension
• Spin-Phonon coupling parameters from maximally localized Wannier functions and first principles electronic structure: the case of durene single crystal
• Wannier-based implementation of the coherent potential approximation with applications to Fe-based transition-metal alloys
• Current-induced quasiparticle magnetic multipole moments
• Dominant 1/3-filling Correlated Insulator States and Orbital Geometric Frustration in Twisted Bilayer Graphene
• Gate-tunable Intrinsic Anomalous Hall Effect in Epitaxial MnBi2Te4 Films
• Interplay between Point-Group Symmetries and the Choice of the Bloch Basis in Multiband Models
• Fingerprints of hot-phonon physics in time-resolved correlated quantum lattice dynamics
• Strongly Ideal Robust Weyl Semimetals in Cubic Symmetry with Spatial-Inversion Breaking
• Ab initio analysis of the topological phase diagram of the Haldane model
• Inverse lattice design and its application to bent waveguides
• Materials discovery acceleration by using condition generative methodology
• Constrained-search density functional study of quantum transport in two-dimensional vertical heterostructures
• Intertwined Space-Time Symmetry, Orbital Magnetism and Dynamical Berry Curvature in a Circularly Shaken Optical Lattice
• Choosing Tight-Binding Models for Accurate Optoelectronic Responses
• Optical properties of Cu2ZnSn(SxSe1-x)4 by first-principles calculations
• Unconventional topological phase transition from semimetal to insulator in SnBi2Te4: Role of anomalous thermal expansion
• Kanamori-Moiré-Hubbard model for transition metal dichalcogenide homobilayers
• Symmetry-protected Dirac nodal lines and large spin Hall effect in ${\mathbf{V}}_6\mathbf{S}{\mathbf{b}}_4$ with kagome bilayer
• Magnetic and ferroelectric properties of Sr${}_{1-x}$Ba${}_x$MnO${}_3$ from first principles
• Electronic origin of spin-phonon coupling effect in transition-metal perovskites
• Modern Theory for the Orbital Moment in a Superconductor
• Exploring Metastable States in UO${}_2$ using Hybrid Functionals and Dynamical Mean Field Theory
• Enhanced superconductivity in the compressively strained bilayer nickelate thin films by pressure
• A Bespoke Single-Band Hubbard Model Material
• Machine learning interatomic potential for predicting the thermal properties of uranium nitride
• Unfolding optical transition weights of impurity materials for first-principles LCAO electronic structure calculations
• Supercell formation in epitaxial rare-earth ditelluride thin films
• Wannier interpolation of one-particle Green's functions from coupled-cluster singles and doubles (CCSD)
• Self-interaction and transport of solvated electrons in molten salts
• Topological phases in $\alpha$-Li${}_3$N-type crystal structure of light-element compounds
• Engineering flux-controlled flat bands and topological states in a Stagome lattice
• Electron-phonon vertex correction effect in superconducting H3S
• Unconventional compensated magnetic material LaMn${}_2$SbO${}_6$
• Moiré band theory for M-valley twisted transition metal dichalcogenides
• Inverse Faraday effect in 3d, 4d, and 5d transition metals
• Moiré fractals in twisted graphene layers
• Cascade donor-acceptor organic ferroelectric layers, between graphene sheets, for solar cell applications
• Vibrational dynamics of CO on Pd(111) in and out of thermal equilibrium
• Strong electron-phonon coupling in 3D tungsten nitride and coexistence of intrinsic superconductivity and topological nodal line in its 2D limit
• An effective model for the electronic and optical properties of stanene
• Probe Ferroelectricity by X-ray Absorption Spectroscopy in Molecular Crystal
• BinPo: An open-source code to compute the band structure of two-dimensional electron systems
• Band filling dependence of the Curie temperature in CrO2
• Complex Fermiology and Electronic Structure of Antiferromagnet EuSnP
• Gating orbital memory with an atomic donor
• Pressure-Induced Structural and Dielectric Changes in Liquid Water at Room Temperature
• Topological electronic states in holey graphyne
• Comparative analysis of methods for calculating Hubbard parameters using cRPA
• Algebraic localization implies exponential localization in non-periodic insulators
• Observation of nonlinear higher-order topological insulators with unconventional boundary truncations
• Electronic Structure and Transport in the Potential Luttinger Liquids CsNb${}_3$Br${}_7$S and RbNb${}_3$Br${}_7$S
• Moiré flat bands and antiferroelectric domains in lattice relaxed twisted bilayer hexagonal boron nitride under perpendicular electric fields
• Multilayer engineering of CaVO${}_3$ thin films with SrTiO${}_3$ and LaAlO${}_3$ from DFT+DMFT
• Unveiling the interplay of magnetic order and electronic band structure on the evolution of anomalous Hall effect in MnPtGa single crystal
• Kibble-Zurek behavior in a topological phase transition with a quadratic band crossing
• Phonon-limited carrier transport in the Weyl semimetal TaAs
• Effective lattice Hamiltonian for monolayer tin disulphide: tailoring electronic structure with electric and magnetic fields
• Flat bands in condensed-matter systems -- perspective for magnetism and superconductivity
• Symmetry, topology, and geometry: The many faces of the topological magnetoelectric effect
• Efficient Method for Prediction of Meta-stable/Ground Multipolar Ordered States and its Application in Monolayer $\alpha$-\ce{RuX3} (X=Cl,I)
• The $S=1$ dimer system K${}_2$Ni(MoO${}_4$)${}_2$: a candidate for magnon Bose-Einstein condensation
• Localised Wannier functions in metallic systems
• Universal properties of boundary and interface charges in multichannel one-dimensional models without symmetry constraints
• Spin-dependent interactions in orbital-density-dependent functionals: non-collinear Koopmans spectral functionals
• Compressing Hamiltonians with ab initio downfolding for simulating strongly-correlated materials on quantum computers
• Thermal robustness of the quantum spin Hall phase in monolayer WTe${}_2$
• Chiral phononic and electronic edge modes of EuPtSi
• Optimizing tip-surface interactions in ESR-STM experiments
• Topological magneto-optics in the non-coplanar antiferromagnet Co_{1/3}NbS_2: Imaging and writing chiral magnetic domains
• Ferroelectric $\pi$-stacks of molecules with the energy gaps in the sunlight range
• Contrasting magnetism in VPS3 and CrI3 monolayers with the common honeycomb S = 3/2 spin lattice
• One-step approach to ARPES from strongly correlated solids: a Mott-Hubbard system
• Superconductivity in cubic La3Al with interstitial anionic electrons
• Common sublattice-pure van Hove singularities in the kagome superconductors $\text{A}$V${}_3$Sb${}_5$ ($\text{A}$ = K, Rb, Cs)
• Current-induced spin and orbital polarization in the ferroelectric Rashba semiconductor GeTe
• Static Dielectric Permittivity Profiles and Coarse-graining Approaches for Water in Graphene Slit Pores
• Strength of the Hubbard potential and its modification by breathing distortion in ${\text{BaBiO}}_3$
• Unique Dirac and Triple point fermiology in simple transition metals and their binary alloys
• Effect of Off-Diagonal Elements in Wannier Hamiltonian on DFT+DMFT for low-symmetry material: Study of Li${}_2$MnO${}_3$
• Predicting electronic screening for fast Koopmans spectral functional calculations
• BaCuS2: a superconductor with moderate electron-electron correlation
• Efficient field-free perpendicular magnetization switching by a magnetic spin Hall effect
• Chern numbers associated with the periodic Toda lattice
• Complex Dirac-like Electronic Structure in Atomic Site Ordered Rh3In3.4Ge3.6
• Reconstruction of attosecond beating by interference of two-photon interband transitions in solids
• Strong electron-phonon coupling and phonon-induced superconductivity in tetragonal C${}_3$N${}_4$ with hole doping
• Second-order topological insulator in Bilayer borophene
• Isotope engineering of carrier mobility via Fröhlich electron-phonon interaction
• Self-consistent DFT+$U$+$V$ study of oxygen vacancies in SrTiO${}_3$
• Competing magnetic fluctuations and orders in a multiorbital model of doped SrCo${}_2$As${}_2$
• Electron-mediated anharmonicity and its role in the Raman spectrum of graphene
• Goodenough-Kanamori-Anderson rules in 2D magnet: A chemical trend in MCl2 with M=V, Mn, and Ni
• Topotactical Hydrogen Induced Single-Band $d$-wave Superconductivity in La${}_2$NiO${}_4$
• Linear Response Based Theories for Dzyaloshinskii-Moriya Interactions
• Linear-in-Frequency Optical Conductivity over a broad range in the three-dimensional Dirac semimetal candidate Ir${}_2$In${}_8$Se
• An anomalous band inversion protected by symmetry in a topological insulator of the Kane-Mele model
• Cobalt-dimer Nitrides -- a Potential Novel Family of High Temperature Superconductors
• Interlayer couplings in cuprates: structural origins, analytical forms, and structural estimators
• A phase diagram for band inversion of topological materials as a function of interactions between two involved bands
• Dominant two-dimensional electron-phonon interactions in the bulk Dirac semimetal Na3Bi
• Symmetry-enforced double Weyl points, multiband quantum geometry, and singular flat bands of doping-induced states at the Fermi level
• Simple predictors of $T_c$ in superconducting cuprates and the role of interactions between effective Wannier orbitals in the $d-p$ 3-band model
• Ab-initio Simulations of Coherent Phonon-Induced Pumping of Carriers in Zirconium Pentatelluride
• Shear viscosity over entropy density ratio with extended quasi-particles
• Enhancing the Hyperpolarizability of Crystals with Quantum Geometry
• Higher-order topology in honeycomb lattice with Y-Kekulé distortions
• Polarization textures in crystal supercells with topological bands
• Role of Inorganic Cations in the Excitonic Properties of Lead Halide Perovskites
• Adiabatic charge transport in extended SSH models
• Interplay of broken symmetry and delocalized excitations in the insulating state of 1$T$-TaS${}_2$
• Two-dimensional flat-band solitons in superhoneycomb lattices
• Wannier-Orbital theory and ARPES for the quasi-1D conductor LiMo${}_6$O${}_{17}$
• Magnetic interactions and excitations in SrMnSb${}_2$
• Topological and superconducting properties of two-dimensional C6-2x(BN)x biphenylene network: a first-principles investigation
• Real-Time Corrections to the Effective Potential
• Fermionic Quantum Simulation on Andreev Bound State Superlattices
• Tight-binding model with sublattice-asymmetric spin-orbit coupling for square-net nodal line Dirac semimetals
• Comparison of superconducting pairing in doped cuprates and nickelates within an extended Hubbard model
• Semiclassical theory for plasmons in two-dimensional inhomogeneous media
• Magnetic Exchange in Spin Clusters
• Spin dynamics in lattices of spinor atoms with quadratic Zeeman effect
• Shift photocurrent vortices from topological polarization textures
• Ab initio quantum transport in AB-stacked bilayer penta-silicene using atomic orbitals
• Topologically-enhanced exciton transport
• Electronic correlations and spin-charge-density stripes in double-layer La${}_3$Ni${}_2$O${}_7$
• Transferability of the chemical bond-based machine learning model for dipole moment: the GHz to THz dielectric properties of liquid propylene glycol and polypropylene glycol
• Effects of the Hubbard interaction on the quantum metric
• Anomalous transient blueshift in the internal stretch mode of CO/Pd(111)
• Breakdown of broken-symmetry approach to exchange interaction
• Rationalizing doping and electronic correlations in LaFe${}_2$As${}_2$
• Oxide Heterostructures from a Realistic Many-Body Perspective
• First-principle based Floquet engineering of solids in the velocity gauge
• Transmissive optomechanical platforms with engineered spatial defects
• A Promising Method for Strongly Correlated Electrons in Two Dimensions: Gutzwiller-Guided Density Matrix Renormalization Group
• Interplay of magnetism and band topology in Eu${}_{1-x}$Ca${}_x$Mg${}_2$Bi${}_2$ (x=0, 0.5) from first principles study
• Contacts for organic switches with carbon-nanotube leads
• Foundations of the ionization potential condition for localized electron removal in density functional theory
• Dirac edge states as signature of two-dimensional altermagnetic topological crystalline phase
• Quantum-geometric dipole: a topological boost to flavor ferromagnetism in flat bands
• Field-free perpendicular magnetization switching by altermagnet with collinear spin current
• Electron-phonon-dominated charge-density-wave fluctuations in TiSe${}_2$ accessed by ultrafast nonequilibrium dynamics
• Robust Wannierization including magnetization and spin-orbit coupling via projectability disentanglement
• Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles
• Single- and two-particle finite size effects in interacting lattice systems
• Universal properties of boundary and interface charges in multichannel one-dimensional continuum models
• Transfer of solitons and half-vortex solitons via adiabatic passage
• Correlation stabilized ferromagnetic MnRuAs with distorted kagome lattice
• Stacking-Dependent Van Hove Singularity Shifts in Three-Dimensional Charge Density Waves of Kagome Metals AV${}_3$Sb${}_5$ (A = K, Rb, Cs)
• Electronic signatures of successive itinerant, magnetic transitions in hexagonal La2Ni7
• Phonon instability of insulating states in optical lattices
• Local random phase approximation with projected oscillator orbitals
• Band structures under non-Hermitian periodic potentials: Connecting nearly-free and bi-orthogonal tight-binding models
• Superconducting topological Dirac semimetals: $P6/m$-Si${}_6$ and $P6/m$-NaSi${}_6$
• Unremovable linked nodal structures protected by crystalline symmetries in stacked bilayer graphene with Kekulé texture
• Emergent topological states via digital (001) oxide superlattices
• Universality of Abelian and non-Abelian Wannier functions in one dimension
• All electron GW with linearized augmented plane waves for metals and semiconductors
• Anisotropic Penetration Depths of Corner States in a Higher-Order Topological Insulator
• Spectroscopic Evidence on Realization of a Genuine Topological Nodal Line Semimetal in LaSbTe
• Signatures of non-trivial band topology in LaAs/LaBi heterostructure
• Quantum magnetism of topologically-designed graphene nanoribbons
• Bose-Hubbard model with occupation-parity couplings
• Enhanced Spin Hall Ratio in Two-Dimensional Semiconductors
• Controlling topology through targeted composite symmetry manipulation in magnetic systems
• Symmetry-based classification of exact flat bands in single and bilayer moiré systems
• Interlayer superexchange in bilayer chromium trihalides
• Algebraic localization of Wannier functions implies Chern triviality in non-periodic insulators
• SCDM-k: Localized orbitals for solids via selected columns of the density matrix
• Microscopic Theory of the Magnetic Susceptibility of Insulators
• Construction of Maximally Localized Wannier Functions
• The rich phase diagram of the prototypical iridate Ba${}_2$IrO${}_4$: Effective low-energy models and metal-insulator transition
• Real space quantum metric of solids
• Electronic Structure of a Nodal Line Semimetal Candidate TbSbTe
• Ternary nickel hydrides: a new platform for unconventional superconductivity and quantum magnetism
• Free-Fermion Dynamics with Measurements: Topological Classification and Adaptive Preparation of Topological States
• Universal properties of boundary and interface charges in continuum models of one-dimensional insulators
• Linear magneto-conductivity as a DC probe of time-reversal symmetry breaking
• Many-body tunneling in a double-well potential
• Connecting the avoided quantum critical point to the magic-angle transition in three-dimensional Weyl semimetals
• Variational formulation for Wannier functions with entangled band structure
• Real-Space Switching of Local Moments Driven by Quantum Geometry in Correlated Graphene Heterostructures
• Anisotropic terahertz optostriction in group-IV monochalcogenide compounds
• Orbital Hall Conductivity in a Graphene/Haldane and Haldane/Haldane Bilayers
• Self-energy corrected tight binding parameters for few p-block semiconductors in the hybridized atomic orbital basis constructed from first principles
• Phonon-induced renormalization of exchange interactions in metallic two-dimensional magnets
• Construction of optimized tight-binding models using \textit{ab initio} Hamiltonian: Application to monolayer $2H$-transition metal dichalcogenides
• Spontaneous charge-ordered state in Bernal-stacked bilayer graphene
• In-plane magnetization orientation driven topological phase transition in OsCl${}_3$ monolayer
• Wannier Functions Dually Localized in Space and Energy
• Stacked tree construction for free-fermion projected entangled pair states
• Thermal conductivity of intrinsic semiconductor at elevated temperature: role of four-phonon scattering and electronic heat conduction
• Nonstandard Hubbard model and electron pairing
• Constrained Random Phase Approximation: the spectral method
• Topological nontrivial berry phase in altermagnet CrSb
• Topological insulators and geometry of vector bundles
• Low temperature phase of AuSn${}_4$ induced by the van der Waals interactions
• Low-energy electronic interactions in ferrimagnetic Sr2CrReO6 thin films
• Wannier interpolation of spin accumulation coefficient
• Validation of constant mean free path and relaxation time approximations for metal resistivity: explicit treatment of electron-phonon interactions
• DFT+U+V Study of Magnetic Ordering in Single-Layer Pentahexoctite: Implications for Magnetic Device Platforms
• Envelope function method for electrons in slowly-varying inhomogeneously deformed crystals
• Characterization of Silicon Carbide Biphenylene Network through G0W0-BSE Calculations
• Ultra-generalized Wannier bases: Are they relevant to topological transport?
• Collective plasmonic modes in the chiral multifold fermionic material CoSi
• The Predictive Power of Chemical Bonding Analysis in Materials: a Perspective on Optoelectronic Properties
• Lieb-Robinson Bounds on Entanglement Gaps from Symmetry-Protected Topology
• Electronic properties and surface states of RbNi${}_2$Se${}_2$
• High-chirality and multiquaternion Weyl nodes in hexagonal ReO${}_3$
• What can one learn about material structure given a single first-principles calculation?
• Terahertz magneto-optical response in ferromagnetic Fe-Co-Al alloys
• Absorbance marker: Detection of quantum geometry and spread of Wannier function in disordered 2D semiconductors
• Quasi-local Frustration-Free Free Fermions
• Efficient Berry Phase Calculation via Adaptive Variational Quantum Computing Approach
• Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
• Optimization of Ab-Initio Based Tight-Binding Models
• Efficient calculation of magnetocrystalline anisotropy energy using symmetry-adapted Wannier functions
• Anharmonic dephasing in the electron-phonon interaction
• Disentanglement via entanglement: A unified method for Wannier localization
• Atomic scale structure and dynamical properties of (TeO${}_2$)${}_{1-x}$-(Na${}_2$O)${}_x$ glasses through first-principles modeling and XRD measurements
• Superconductivity in W3Re2C with chiral structure
• An ab initio dataset of size-dependent effective thermal conductivity for advanced technology transistors
• IRSSG: An Open-Source Software Package for Spin Space Groups
• Quasiparticle approach to the transport in infinite-layer nickelates
• Enhanced Anomalous Nernst Effect in the Ferromagnetic Kondo Lattice CeCo2As2
• Quantum Magnetism in Wannier-Obstructed Mott Insulators
• Unified theory of quantum crystals and optical lattices with Bose-Einstein condensate
• Sparse operator compression of higher-order elliptic operators with rough coefficients
• Temperature and magnetic field dependent $g$-factors in electron spin resonance spectroscopy
• Optical representation of thermal nuclear fluctuation effect on band-gap renormalization
• Tunable topological phase in 2D ScV${}_6$Sn${}_6$ kagome material
• Resolving phonon-mediated superconducting pairing symmetries from first-principles calculation
• Multiferroic kinks and spin-flop transition in Ni${}_2$InSbO${}_6$ from first principles
• Real space representation of topological system: twisted bilayer graphene as an example
• Spectroscopy of the frustrated quantum antiferromagnet Cs${}_2$CuCl${}_4$
• A sparse decomposition of low rank symmetric positive semi-definite matrices
• Formulation of the orbital magnetic moment in multiorbital tight-binding models: Application to the inverse Faraday effect
• Detecting localized eigenstates of linear operators
• A method to derive material-specific spin-bath model descriptions of materials displaying prevalent spin physics
• Anomalous Hall effect from nonlinear magnetoelectric coupling
• Exploring the Convergence and Properties of Intrinsic Bond Orbitals in Solids
• Intrinsic higher-order topological states in 2D honeycomb Z_2 quantum spin Hall insulators
• Pressure-induced Superconductivity in Noncentrosymmetric Weyl Semimetals LaAlX (X = Si and Ge)
• Spin dynamics in itinerant antiferromagnet SrCr${}_2$As${}_2$
• Topological Charge Quadrupole Protected by Spin-Orbit U(1) Quasi-Symmetry in Antiferromagnet NdBiPt
• Sr${}_2$NbO${}_4$: A $4d$ analogue of the layered perovskite Sr${}_2$VO${}_4$
• Emergence of curved momentum-spacetime and its effect on the cyclotron motion in the antiferromagnetic quantum critical metal
• Optical Absorption and Emission from Wannier-Stark Spectra of Moiré Superlattices
• Elastic Response and Instabilities of Anomalous Hall Crystals
• Approximating Maximally Localized Wannier Functions with Position Scaling-Eigenfunction
• First-principles study of the electronic structure of CaKRu${}_4$P${}_4$
• A large modulation of electron-phonon coupling and an emergent superconducting dome in doped strong ferroelectrics
• A non-iterative method for the vertex corrections of the Kubo formula for electric conductivity
• Unconventional superconductivity from electronic dipole fluctuations
• Electronic Structure for Multielectronic Molecules Near a Metal Surface
• Plane-wave many-body corrections to the conductance in bulk tunnel junctions
• Cubic BeB${}_2$: A metastable $p$-type conductive material from first principles
• Dirac topological insulator in the d${}_{z^2}$ manifold of a honeycomb oxide
• Spin-dependent anisotropic electron-phonon coupling in KTaO${}_3$
• Topology vs localization in synthetic dimensions
• Theory of Moment Propagation for Quantum Dynamics in Single-Particle Description
• Ultra-low transmission loss (7.7 dB/km at 750 nm) inhibited-coupling guiding hollow-core photonic crystal fibers with a single ring of tubular lattice cladding
• Modulation of magnetism via electric field in MgO nanoribbons
• Dirac Dispersions and Fermi Surface Nesting in LaCuSb${}_2$
• Site-polarized Mott phases competing with a correlated metal in twisted WSe${}_2$
• Correlated insulating states in carbon nanotubes controlled by magnetic field
• Theory of interaction-induced charge order in CrSBr
• Chemical bonding in large systems using projected population analysis from real-space density functional theory calculations
• Exploring epitaxial structures for electrically pumped perovskite lasers: a study of CsPb(Br,I)${}_3$ based on the \textit{ab initio} Bethe-Salpeter equation
• Bulk versus surface: Nonuniversal partitioning of the topological magnetoelectric effect
• Orbital-selective spin-triplet superconductivity in infinite-layer LaNiO${}_2$
• Scalable Quantum Monte Carlo Method for Polariton Chemistry via Mixed Block Sparsity and Tensor Hypercontraction Method
• Chern insulators and topological flat bands in cavity-embedded kagome systems
• Theoretical design of the large topological magnetoelectric effect in the Co-intercalated NbS${}_2$ structure
• Superfluid weight in disordered flat-band superconductors as a competition between localization functionals
• Magnetotransport in Topological Materials and Nonlinear Hall Effect via First-Principles Electronic Interactions and Band Topology
• The fate of disorder in twisted bilayer graphene near the magic angle
• Critical behavior of a chiral superfluid in a bipartite square lattice
• Ab-initio study of structural, vibrational and non-linear optical properties of (TiO2)-(Tl2O)-(TeO2) glasses
• Spin-orbit driven $J_{eff}=1/2$ magnetism in a d${}^7$ triangular-lattice monolayer cobaltate
• Intrinsic structure of relaxor ferroelectrics from first principles
• Nonlinear Odd Viscoelastic Effect
• Modeling high-order harmonic generation in quantum dots using a real-space tight-binding approach
• Sensor free, self regulating thermal switching via anomalous Ettingshausen effect and spin reorientation in DyCo5
• Effect of doping on the electronic structure, orbital-dependent renormalizations, and magnetic correlations in bilayer La${}_3$Ni${}_2$O${}_7$
• Revealing the intrinsic electronic structure and complex fermiology of YRu2Si2 using angle-resolved photoemission spectroscopy
• Two-dimensional helical superconductivity and gapless superconducting edge modes in the 1T${}^{\prime }$-WS${}_2$/2H-WS${}_2$ heterophase bilayer
• Emergent topological properties in spatially modulated sub-wavelength barrier lattices
• Tunable Magnetic and Topological Phases in EuMnXBi${}_2$ (X=Mn, Fe, Co, Zn) Pnictides
• Half-vortex soliton lattices in spin-orbit-coupled Bose-Einstein condensates with a quasi-flat band
• Topological Anderson insulator and reentrant topological transitions in a mosaic trimer lattice
• Magnetism and Superconductivity in Iron-based Superconductors Decided by Condensed Particle-hole Excitations away from the Fermi Level
• Exact expression for the Berry connection in the projection gauge
• Zero Indirect Band Gap and Flat Bands in a Niobium Oxyiodide Cluster Material
• Microscopic origin of Rashba coupling from first principles: Layer-resolved orbital asymmetry in transition metal dichalcogenides
• Precompression engineering of metal-insulator transition and magnetism in designed breathing kagome systems
• Probing the Chirality of Trigonal Selenium and Tellurium by Spin and Orbital Hall Effects
• Shaping Maximally Localized Wannier Functions via Discrete Adiabatic Transport
• Periodic Behavior of Topology in Graphene with Nanohole Array
• Topological property of graphene with triangular array of nanoholes
• Shift current conductivity in monolayer SnS: a tight-binding analysis
• Quantum Geometry Driven Finite-Momentum Exciton Fluctuations in Flat-Band Systems
• Anisotropic hot carrier relaxation mediated by electron phonon scattering in TiN thin films
• Quantized Spin Hall Effect in Three-Dimensional Nodal-Ring Semimetal: Geometric Scaling and Symmetry-Engineered Spin Response
• Orbital-Selective Spin-Orbit Mott Insulator in Fractional Valence Iridate La${}_3$Ir${}_3$O${}_{11}$
• Symmetry-directed electronic and optical properties in a two-dimensional square-lattice ZnPc-MOF
• Bridging constrained random-phase approximation and linear response theory for computing Hubbard parameters
• Magnetoresistance in ZrSi$X$ ($X=$ S, Se, Te) nodal-line semimetals
• Topological Charges, Fermi Arcs, and Surface States of $K_4$ Crystal
• High-$T_{\mathrm{c}}$ Ag${}_x$BC and Cu${}_x$BC superconductors accessible via topochemical reactions
• Engineering stacking-induced topological phase transitions in bilayer heterostructures
• Strain Effects on Auger-Meitner Recombination in Silicon
• Computing localized representations of the kohn-sham subspace via randomization and refinement
• Strong parameter renormalization from optimum lattice model orbitals
• Theory of ab initio downfolding with arbitrary range electron-phonon coupling
• Magnetization-Tunable Topological Phase Transitions in Ferromagnetic Kagome Monolayers of Co${}_3$X${}_3$Y${}_2$ ($X=\mathrm{Sn},\mathrm{Pb}$; $Y=\mathrm{S},\mathrm{Se}$)
• $p$-band stability of ultracold atom gas in anharmonic optical lattice potential with large energy scales
• Quantitative Description of Strongly Correlated Materials by Combining Downfolding Techniques and Tensor Networks
• Tetrahedral rotations in alkaline-earth metal orthovanadates
• Hybrid atomic orbital basis from first principles: Bottom-up mapping of self-energy correction to large covalent systems
• Three-dimensional spin susceptibility in Ba${}_{0.75}$K${}_{0.25}$Fe${}_2$As${}_2$: Out-of-plane modulation revealed by neutron spectroscopy and theoretical modeling
• Properties and challenges of hot-phonon physics in metals: MgB${}_2$ and other compounds
• Exploiting $\vartheta -$functions for the identification of topological materials
• Spin scattering and Hall effects in monolayer Fe3GeTe2
• Phase-Space Approach to Wannier Pairing and Bogoliubov Orbitals in Square-Octagon Lattices
• Reduced Wannier representation for topological bands
• Topological dynamics of adiabatic cat states
• Tensor network states for the description of quantum many-body systems
• Orbital Description of Landau Levels
• Exact solutions for topological surface states of three-dimensional lattice models
• Ab initio study on the possible magnetic topological semimetallic state in MnMg${}_2$O${}_4$}
• Electronic and optical properties of crystalline nitrogen versus black phosphorus: A comparative first-principles study
• First-Principles Calculation of Superconducting $T_c$ in Superhard B-C-N Metals
• Decomposing Electronic Structures in Twisted Multilayers: Bridging Spectra and Incommensurate Wave Functions
• Group Structure of Wilson Loops in 2D Models with 2- and 4-Band Energy Spectra
• Theory and computation of Hall scattering factor in graphene
• Electrons flow like falling cats: Deformations and emergent gravity in quantum transport
• Fractional Wannier Orbitals and Tight-Binding Gauge Fields for Kitaev Honeycomb Superlattices with Flat Majorana Bands
• Intersite Coulomb repulsion driven quadrupole instability and magnetic ordering in the orbital frustrated Ba${}_2$MgReO${}_6$
• Diophantine equation for the Rice-Mele model: Topological aspect of filling numbers and associated spatial pump
• Emulating tightly bound electrons in crystalline solids using mechanical waves
• Weak-coupling Mean-field Theory of Magnetic Properties of NiGa${}_2$S${}_4$
• Comparison of band-fitting and Wannier-based model construction for WSe${}_2$
• Direct unconstrained variable-metric localization of one-electron orbitals
• The lattice and electronic thermal conductivity of doped SnSe: a first-principles study
• Fully coupled electron-phonon transport in two-dimensional-material-based devices using efficient FFT-based self-energy calculations
• Compact representation of one-particle wavefunctions and scalar fields obtained from electronic-structure calculations
• Higher Chern bands in helical homotrilayer transition metal dichalcogenides
• From Density Functional Theory to Spin Hamiltonians: Magnetism in $d^5$ Honeycomb Compound OsCl${}_3$
• Enabling accurate first-principle calculations of electronic properties with a corrected k.p scheme
• Importance of Non-Adiabatic Effects on Kohn Anomalies in 1D metals
• Termination dependence of the surface states in Pb${}_2$Pd
• Formation of abiogenic hydrocarbons in supercritical fluids under Earth's upper mantle conditions
• Semiconductor Bloch equations in Wannier gauge with well-behaved dephasing
• Phonons Drive the Topological Phase Transition in Quasi-One-Dimensional Bi${}_4$I${}_4$
• Surfaces and interfaces of infinite-layer nickelates studied by dynamical mean-field theory
• Enhanced anomalous Nernst effects in ferromagnetic materials driven by Weyl nodes
• Scheme for generalized maximally localized Wannier functions in one dimension
• Intrinsic Berry Curvature Driven Anomalous Hall and Nernst Effect in Co${}_2$MnSn
• Anderson localization: a density matrix approach
• Macro-Dipole-Constrainted Learning of Atomic Charges for Accurate Electrostatic Potentials at Electrochemical Interfaces