Maximally-localized generalized Wannier functions for composite energy bands

Abstract

We discuss a method for determining the optimally-localized set of generalized Wannier functions associated with a set of Bloch bands in a crystalline solid. By ``generalized Wannier functions'' we mean a set of localized orthonormal orbitals spanning the same space as the specified set of Bloch bands. Although we minimize a functional that represents the total spread sum_n [ <r^2>_n - <r>_n^2 ] of the Wannier functions in real space, our method proceeds directly from the Bloch functions as represented on a mesh of k-points, and carries out the minimization in a space of unitary matrices U_mn^k describing the rotation among the Bloch bands at each k-point. The method is thus suitable for use in connection with conventional electronic-structure codes. The procedure also returns the total electric polarization as well as the location of each Wannier center. Sample results for Si, GaAs, molecular C2H4, and LiCl will be presented.

22 pages, two-column style with 4 postscript figures embedded. Uses REVTEX and epsf macros. Also available at http://www.physics.rutgers.edu/~dhv/preprints/index.html#nm_wann

Cited by in corpus (1966)

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• Chirality selective magnon-phonon hybridization and magnon-induced chiral phonons in a layered zigzag antiferromagnet
• Quantum Spin Hall Effect in 2D Transition Metal Dichalcogenide Haeckelites
• Effects of van der Waals interactions and quasiparticle corrections on the electronic and transport properties of Bi2Te3
• Higher-order Dirac fermions in three dimensions
• Strongly correlated materials from a numerical renormalization group perspective: How the Fermi-liquid state of Sr${}_2$RuO${}_4$ emerges
• 2-D materials for ultra-scaled field-effect transistors: hundred candidates under the ab initio microscope
• Theoretical search for half-Heusler topological insulators
• Semi-classical wave packet dynamics in non-uniform electric fields
• Covalency, double-counting and the metal-insulator phase diagram in transition metal oxides
• Unfolding method for the first-principles LCAO electronic structure calculations
• Half-Magnetic Topological Insulator
• Two-dimensional Spin-Orbit Dirac Point in Monolayer HfGeTe
• System-size convergence of point defect properties: The case of the silicon vacancy
• Interpretation of scanning tunneling quasiparticle interference and impurity states in cuprates
• Spectral Pollution and How to Avoid It (With Applications to Dirac and Periodic Schrödinger Operators)
• Creation and Manipulation of Higher-Order Topological States by Altermagnets
• Magnetic Skyrmions in Atomic Thin CrI${}_3$ Monolayer
• Intercalant and intermolecular phonon assisted superconductivity in K-doped picene
• Possible three dimensional nodes in the $s\pm$ superconducting gap of BaFe${}_2$(As${}_{1-x}$P${}_x$)${}_2$
• First-principles calculation of transition-metal impurities in LaFeAsO
• First-principles Calculation of Effective Onsite Coulomb Interaction of 3d Transition Metals: Constrained Local Density Functional Approach with Maximally Localized Wannier Function
• Correlation Length, Universality Classes, and Scaling Laws Associated with Topological Phase Transitions
• Lattice Distortion and Magnetism of 3d-$t_{2g}$ Perovskite Oxides
• Adiabatic continuation of Fractional Chern Insulators to Fractional Quantum Hall States
• Softening of a flat phonon mode in the kagome ScV${}_6$Sn${}_6$
• Negative piezoelectricity in low--dimensional materials
• Direct measurement of topological invariants in optical lattices
• Multi-particle Wannier states and Thouless pumping of interacting bosons
• Ceria co-doping: Synergistic or average effect?
• Prediction of phonon-mediated high temperature superconductivity in stoichiometric Li${}_2$B${}_3$C
• Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium
• A first principles simulation of rigid water
• Effective Onsite Interaction for Dynamical Mean-Field Theory
• Triply degenerate nodal points in RERh${}_6$Ge${}_4$ (RE=Y, La, Lu)
• Partly Occupied Wannier Functions
• Ultrafast THz Field Control of Electronic and Structural Interactions in Vanadium Dioxide
• Modifying the Electronic Orbitals of Nickelate Heterostructures Via Structural Distortions
• Orthorhombic $ABC$ semiconductors as antiferroelectrics
• Tight binding analysis of Si and GaAs ultra thin bodies with subatomic resolution
• Maximally Localized Wannier Orbitals, Interaction Models and Fractional Quantum Anomalous Hall Effect in Twisted Bilayer MoTe2
• $C_n$-symmetric higher-order topological crystalline insulators in atomically thin transition-metal dichalcogenides
• Topological insulators from the Perspective of first-principles calculations
• Noncommutative geometry and nonabelian Berry phase in the wave-packet dynamics of Bloch electrons
• Shift insulators: rotation-protected two-dimensional topological crystalline insulators
• A Self-consistent DFT+DMFT scheme in the Projector Augmented Wave : Applications to Cerium, Ce2O3 and Pu2O3 with the Hubbard I solver and comparison to DFT+U
• Large Enhancement of Thermoelectric Efficiency Due to a Pressure-Induced Lifshitz Transition in SnSe
• Derivation of Wannier orbitals and minimal-basis tight-binding hamiltonians for twisted bilayer graphene: a first-principles approach
• Intrinsic anomalous Hall effect in Ni-substituted magnetic Weyl semimetal Co3Sn2S2
• Coulomb Correlations in 4d and 5d Oxides from First Principles - or How Spin-Orbit Materials choose their Effective Orbital Degeneracies
• Comparing $GW$+DMFT and LDA+DMFT for the testbed material SrVO${}_3$
• Analytic continuation via domain-knowledge free machine learning
• Fundamental bound on topological gap
• First-Principles Electronic Structure of Solid Picene
• Correlated band theory of spin and orbital contributions to Dzyaloshinskii-Moriya interactions
• Maximally-localized Wannier functions for GW quasiparticles
• Maximally localized Wannier function within linear combination of pseudo-atomic orbital method: Implementation and applications to transition-metal-benzene complex
• The Magnetoelectric Effect in Transition Metal Oxides: Insights and the Rational Design of New Materials from First Principles
• Excitonic Stark effect in MoS${}_2$ monolayers
• Weyl-loop half metal in Li${}_3$(FeO${}_3$)${}_2$
• Direct theoretical evidence for weaker correlations in electron-doped and Hg-based hole-doped cuprates
• Optical Spectral Weight, Phase Stiffness and Tc Bounds for Trivial and Topological Flat Band Superconductors
• Designing light-element materials with large effective spin-orbit coupling
• Topological magnon insulator spin excitations in the two-dimensional ferromagnet CrBr${}_3$
• Normal state of Nd${}_{1-x}$Sr${}_x$NiO${}_2$ from self-consistent $GW$+EDMFT
• Gate-Tunable Reversible Rashba-Edelstein Effect in a Few-Layer Graphene/2H-TaS2 Heterostructure at Room Temperature
• Intrinsic Nonlinear Spin Magnetoelectricity in Centrosymmetric Magnets
• Computation of correlation-induced atomic displacements and structural transformations in paramagnetic KCuF3 and LaMnO3
• Rigorous definition of oxidation states of ions in solids
• Structural and configurational properties of nanoconfined monolayer ice from first principles
• Engineering topological phases in the Luttinger semimetal $\alpha$-Sn
• A new paradigm for the quantum spin Hall effect at high temperatures
• A quantum Monte Carlo study of the one-dimensional ionic Hubbard model
• Discovery of Intrinsic Quantum Anomalous Hall Effect in Organic Mn-DCA Lattice
• Orbital Magneto-Nonlinear Anomalous Hall Effect in Kagome Magnet Fe${}_3$Sn${}_2$
• Extremely high conductivity observed in the triple point topological metal MoP
• Quasi-particle interferences of the Weyl semimetals TaAs and NbP
• Difficulties in operator-based formulation of the bulk quadrupole moment
• Ab initio correlation effects on the electronic and transport properties of metal(II)-phthalocyanine based devices
• Atomic-scale visualization of quasiparticle interference on a type-II Weyl semimetal surface
• Electric field induced topological phase transition and large enhancements of spin-orbit coupling and Curie temperature in two-dimensional ferromagnetic semiconductors
• Lattice Dynamics Calculations based on Density-functional Perturbation Theory in Real Space
• Method for calculating the electronic structure of correlated materials from a truly first-principles LDA+U scheme
• A converse approach to the calculation of NMR shielding tensors
• Persistence of Covalent Bonding in Liquid Silicon Probed by Inelastic X-ray Scattering
• Measurements of the quantum geometric tensor in solids
• A transferable ab-initio based force field for aqueous ions
• Automated high-throughput Wannierisation
• From molten salts to room temperature ionic liquids: Simulation studies on chloroaluminate systems
• Phonon collapse and van der Waals melting of the 3D charge density wave of VSe${}_2$
• Transition from Intrinsic to Extrinsic Anomalous Hall Effect in the Ferromagnetic Weyl Semimetal PrAlGe${}_{1-x}$Si${}_x$
• Topological Bloch oscillations
• Ab initio downfolding for electron-phonon coupled systems: constrained density-functional perturbation theory (cDFPT)
• Adsorption of benzene on Si(100) from first principles
• Second Order Topological Insulator State in Hexagonal Lattices and its Abundant Material Candidates
• Contrasting lattice geometry dependent versus independent quantities: ramifications for Berry curvature, energy gaps, and dynamics
• First-principles modeling of ferroelectric capacitors via constrained-D calculations
• Bound on resistivity in flat-band materials due to the quantum metric
• Prediction of Weyl semimetal, AFM topological insulator, nodal line semimetal, and Chern insulator phases in Bi2MnSe4
• Hybrid Wannier Chern bands in magic angle twisted bilayer graphene and the quantized anomalous Hall effect
• Ab initio two-dimensional multiband low-energy models of EtMe_3Sb[Pd(dmit)_2]_2 and κ-(BEDT-TTF)_2Cu(NCS)_2 with comparisons to single-band models
• Ab Initio Molecular Dynamics Study of Aqueous Solvation of Ethanol and Ethylene
• Pressure-induced Topological and Structural Phase Transitions in an Antiferromagnetic Topological Insulator
• Engineering geometrically flat Chern bands with Fubini-Study Kähler structure
• Electrostatic stability of insulating surfaces: Theory and applications
• Graphene-like Dirac states and Quantum Spin Hall Insulators in the square-octagonal MX2 (M=Mo, W; X=S, Se, Te) Isomers
• Topological Weyl Altermagnetism in CrSb
• Universal signatures of Fermi arcs in quasiparticle interference on the surface of Weyl semimetals
• Topological quantum catalyst: the case of two-dimensional traversing nodal line states associated with high catalytic performance for hydrogen evolution reaction
• Non-local interactions in moiré Hubbard systems
• Topological magnetic materials of the (MnSb${}_2$Te${}_4$)$\cdot$(Sb${}_2$Te${}_3$)${}_n$ van der Waals compounds family
• Real-space representation of winding number for one-dimensional chiral-symmetric topological insulator
• Tunable double-Weyl Fermion semimetal state in the SrSi${}_2$ materials class
• Topology analysis for anomalous Hall effect in the non-collinear antiferromagnetic states of Mn${}_{3}A$N ($A$ = Ni, Cu, Zn, Ga, Ge, Pd, In, Sn, Ir, Pt)
• The quantum geometric origin of capacitance in insulators
• Improved Band Gaps and Structural Properties from Wannier-Fermi-Löwdin Self-Interaction Corrections for Periodic Systems
• The Ginzburg-Landau theory of flat band superconductors with quantum metric
• Metal-insulator transition and magnetism in correlated band insulator: FeSi and Fe${}_{1-x}$Co${}_x$Si
• Theoretical prediction of topological insulator in ternary rare earth chalcogenides
• Equivariant representations for molecular Hamiltonians and N-center atomic-scale properties
• Ab-initio calculation of the effective on-site Coulomb interaction parameters for half-metallic magnets
• General DFT++ method implemented with projector augmented waves: Electronic structure of SrVO${}_3$ and the Mott Transition in Ca${}_{2-x}$Sr${}_x$RuO${}_4$
• Dynamical Screening Effects in Correlated Electron Materials -- A Progress Report on Combined Many-Body Perturbation and Dynamical Mean Field Theory: "GW+DMFT"
• Crystallographic splitting theorem for band representations and fragile topological photonic crystals
• Crystal-field splitting for low symmetry systems in ab initio calculations
• Topological semimetals studied by ab initio calculations
• Pressure induced topological quantum phase transition in Sb_2Se_3
• Spin-orbital Entangled Molecular $j_{\mathrm{eff}}$ States in Lacunar Spinel Compounds
• Hybrid functionals within the all-electron FLAPW method: implementation and applications of PBE0
• High $n$-type thermoelectric power factor and efficiency in Ba${}_2$BiAu from a highly dispersive band
• Intrinsic Nonlinear Planar Hall Effect
• Including screening in van-der-Waals corrected DFT calculations. The case of atoms and small molecules physisorbed on graphene
• Dynamical screening in correlated electron systems - from lattice models to realistic materials
• Sub-60 mV/decade switching with a cold metal as the injection source
• Ab-initio theory of metal-insulator interfaces in a finite electric field
• $\text{Ab Initio}$ Mismatched Interface Theory of Graphene on $\alpha$-RuCl${}_3$: Doping and Magnetism
• Towards near-term quantum simulation of materials
• Momentum space metric, non-local operator, and topological insulators
• Quantum Anomalous Hall Effect in Magnetic Insulator Heterostructure
• Bloch bundles, Marzari-Vanderbilt functional and maximally localized Wannier functions
• First-principles structural optimization and electronic structure of the superconductor picene for various potassium doping levels
• Type-II Dirac semimetals in the YPd${}_2$Sn class
• Emergent loop-nodal s${}_{\pm }$-wave superconductivity in CeCu${}_2$Si${}_2$: similarities to the iron-based superconductors
• First-Order Insulator-to-Metal Mott Transition in the Paramagnetic 3D System GaTa4Se8
• Accurate polarization within a unified Wannier function formalism
• Quantum Spin Hall and Quantum Anomalous Hall States Realized in Junction Quantum Wells
• Ab initio derivation of Hubbard models for cold atoms in optical lattices
• Magnetic Collapse and the Behavior of Transition Metal Oxides at High Pressure
• Magnetic response of Sr${}_2$RuO${}_4$: quasi-local spin fluctuations due to Hund's coupling
• Weak topological insulators induced by the inter-layer coupling: A first-principles study of stacked Bi2TeI
• Orbital Selective Pressure-Driven Metal-Insulator Transition in FeO from Dynamical Mean-Field Theory
• Strength of effective Coulomb interaction in two-dimensional transition-metal Halides MX${}_2$ and MX${}_3$ (M=Ti, V, Cr, Mn, Fe, Co, Ni; X=Cl, Br, I)
• Effective model and $s_{\pm }$-wave superconductivity in trilayer nickelate La${}_4$Ni${}_3$O${}_{10}$
• Metal-insulator transition and local-moment collapse in FeO under pressure
• Spin fluctuations and unconventional pairing in KFe${}_2$As${}_2$
• Mirror Symmetry Breaking and Lateral Stacking Shifts in Twisted Trilayer Graphene
• Dynamical Mean Field Studies of Infinite Layer Nickelates: Physics Results and Methodological Implications
• Free-fermion Entanglement Spectrum through Wannier Interpolation
• Cyrstal field splitting and optical band gap of hexagonal LuFeO${}_3$ films
• Observation of a nodal chain with Dirac surface states in TiB2
• Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based $Ab$ $Initio$ Molecular Dynamics I: Theory, Algorithm, and Performance
• Attractive electron-electron interactions from internal screening in magic angle twisted bilayer graphene
• Temperature Dependent Electronic Structure in a Higher Order Topological Insulator Candidate EuIn${}_2$As${}_2$
• Exotic s-wave superconductivity in alkali-doped fullerides
• Coexisting charge density wave and ferromagnetic instabilities in monolayer InSe
• Chern insulator at a magnetic rocksalt interface
• Spin-phonon relaxation from a universal \emph{ab initio} density-matrix approach
• Excitonic Instability and Pseudogap Formation in Nodal Line Semimetal ZrSiS
• Orbital Origin of Intrinsic Planar Hall Effect
• Enhancing superconductivity in A3C60 fullerides
• Optimal decay of Wannier functions in Chern and Quantum Hall insulators
• Rigorous ab initio quantum embedding for quantum chemistry using Green's function theory: screened interaction, non-local self-energy relaxation, orbital basis, and chemical accuracy
• Wannier-based definition of layer polarizations in perovskite superlattices
• Adsorption of rare-gas atoms on Cu(111) and Pb(111) surfaces by van der Waals-corrected Density Functional Theory
• Surface theorem for the Chern-Simons axion coupling
• Intrinsic anomalous Hall conductivity in a nonuniform electric field
• A Systematic Study of Chloride Ion Solvation in Water using van der Waals Inclusive Hybrid Density Functional Theory
• Polarizing oxygen vacancies in insulating metal oxides under high electric field
• Type-I and type-II Nodal Lines Coexistence in the Antiferromagnetic monolayer CrAs${}_2$
• Quantum criticality in AFe2As2 with A = K, Rb, and Cs suppresses superconductivity
• Speeding up the solution of the Bethe-Salpeter equation by a double-grid method and Wannier interpolation
• Topological phase transitions in (Bi${}_{1-x}$In${}_x{)}_2$Se${}_3$ and (Bi${}_{1-x}$Sb${}_x{)}_2$Se${}_3$
• Many-particle effects in adsorbed magnetic atoms with easy-axis anisotropy: the case of Fe on CuN/Cu(100) surface
• Time-Reversal-Even Nonlinear Current Induced Spin Polarization
• Is Fermi-surface nesting the origin of superconductivity in iron pnictides?: A fluctuation-exchange-approximation study
• Charge-density-wave phase, mottness and ferromagnetism in monolayer $1T$-NbSe${}_2$
• Automated construction of symmetrized Wannier-like tight-binding models from ab initio calculations
• Magnetic Orders Proximal to the Kitaev Limit in Frustrated Triangular Systems: Application to Ba${}_3$IrTi${}_2$O${}_9$
• Manifestation of the Berry curvature in Co2TiSn Heusler films
• Electronic structure and magnetic properties of few-layer Cr${}_2$Ge${}_2$Te${}_6$: the key role of nonlocal electron-electron interaction effects
• Ab initio GW plus cumulant calculation for isolated band system: Application to organic conductor (TMTSF)2PF6 and transition-metal oxide SrVO3
• Relativistic $GW$+BSE study of the optical properties of Ruddlesden-Popper iridates
• Valley-polarized quantum anomalous Hall phases and tunable topological phase transitions in half-hydrogenated Bi honeycomb monolayers
• Symmetry Conserving Maximally Projected Wannier Functions
• Dynamical screening in La2CuO4
• Anomalous Dirac Plasmons in 1D Topological Electrides
• Projector self-consistent DFT+U using non-orthogonal generalized Wannier functions
• Electron-Phonon Interactions Using the PAW Method and Wannier Functions
• Topological Phase with Critical-Type Nodal Line State in Intermetallic CaPd
• Strong coupling superconductivity in trilayer film LiB${}_2$C${}_2$
• Tuning the magnetism and band topology through antisite defects in Sb doped MnBi4Te7
• Large scale GW-BSE calculations with N3 scaling: excitonic effects in dye sensitised solar cells
• Automated construction of maximally localized Wannier functions: Optimized projection functions method
• Van Hove singularity and ferromagnetic instability in phosphorene
• Inequivalent Berry phases for the bulk polarization
• Entropic elasticity and negative thermal expansion in a simple cubic crystal
• Long-range electrostatic contribution to the electron-phonon couplings and mobilities of two-dimensional and bulk materials
• First-principles study on competing phases of silicene: Effect of substrate and strain
• Exotic multi-gap structure in UPt${}_3$ unveiled by the first-priniciples analysis
• Surface States of Perovskite Iridates AIrO${}_3$; Signatures of Topological Crystalline Metal with Nontrivial ${\mathbb{Z}}_2$ Index
• Van der Waals interactions at surfaces by DFT using Wannier functions
• Interplay between magnetism and band topology in Kagome magnets $R$Mn${}_6$Sn${}_6$
• A single-crystal alkali antimonide photocathode: high efficiency in the ultra-thin limit
• Dynamical mean-field approach to materials with strong electronic correlations
• Pressure-induced Superconductivity in the Three-component Fermion Topological Semimetal Molybdenum Phosphide
• Topological edge states in single- and multi-layer Bi${}_4$Br${}_4$
• First-principle Wannier functions and effective lattice fermion models for narrow-band compounds
• Electric Field Tunable Topological Phases in Graphene Nanoribbons
• Topological Insulator to Dirac Semimetal Transition Driven by Sign Change of Spin-Orbit Coupling in Thallium Nitride
• Kinetics-Controlled Degradation Reactions at Crystalline LiPON/Li(x)CoO(2) and Crystalline LiPON/Li-metal Interfaces
• Multicellularity of delicate topological insulators
• Anomalous Hall effect from gapped nodal line in Co2FeGe Heusler compound
• Bulk quantum Hall effect of spin-valley-coupled Dirac fermions in a polar antiferromagnet BaMnSb${}_2$
• Derivation of Static Low-Energy Effective Models by ab initio Downfolding Method without Double Counting of Coulomb Correlations: Application to SrVO3, FeSe and FeTe
• Hourglass-like Nodal Net Semimetal in Ag2BiO3
• Relating the topology of Dirac Hamiltonians to quantum geometry: When the quantum metric dictates Chern numbers and winding numbers
• Numerical study of the optical nonlinearity of doped and gapped graphene: From weak to strong field excitation
• Twist-angle dependence of electron correlations in moiré graphene bilayers
• Deriving models for the Kitaev spin-liquid candidate material $\alpha$-RuCl${}_3$ from first principles
• Maximizing Fermi surface multiplicity optimizes superconductivity in iron pnictides
• Lattice construction of pseudopotential Hamiltonians for Fractional Chern Insulators
• Model of the Electronic Structure of Electron-Doped Iron-Based Superconductors: Evidence for Enhanced Spin Fluctuations by Diagonal Electron Hopping
• Strain-induced quantum topological phase transitions in Na3Bi
• Breakdown of the Chiral Anomaly in Weyl Semimetals in a Strong Magnetic Field
• Charge density wave instability and pressure-induced superconductivity in bulk 1T-NbS2
• First-principles Calculation of Atomic Forces and Structural Distortions in Strongly Correlated Materials
• Hybrid density functional calculations of the band gap of Ga${}_x$In${}_{1-x}$N
• Optimizing superconductivity: from cuprates via nickelates to palladates
• Disentangling the magnetoelectric and thermoelectric transport in topological insulator thin films
• Imaginary-time matrix product state impurity solver in a real material calculation: Spin-orbit coupling in Sr${}_2$RuO${}_4$
• van der Waals-corrected Density Functional Theory simulation of adsorption processes on transition-metal surfaces: Xe and graphene on Ni(111)
• Lattice Energetics and Correlation-Driven Metal-Insulator Transitions: The Case of Ca${}_2$RuO${}_4$
• Theory and applications of generalized Pipek--Mezey Wannier functions
• Orbital mixture effect on the Fermi surface-$T_c$ correlation in the cuprate superconductors --- bilayer vs single layer
• Large Seebeck effect in the electron-doped FeAs${}_2$ driven by quasi one dimensional pudding-mold type band
• Partly occupied Wannier functions: Construction and applications
• Magnetocrystalline Anisotropy of Fe-based $L{1}_0$ Alloys: Validity of Approximate Methods to Treat the Spin-Orbit Interaction
• Dynamical axion state with hidden pseudospin Chern numbers in MnBi${}_2$Te${}_4$-based heterostructures
• Testing Topological Protection of Edge States in Hexagonal Quantum Spin Hall Candidate Materials
• Comparative Many-Body Study of Pr${}_4$Ni${}_3$O${}_8$ and NdNiO${}_2$
• Quaternary Heusler Alloy: An Ideal Platform to Realize Triple Point Fermion
• Computational Search for Magnetic and Non-magnetic 2D Topological Materials using Unified Spin-orbit Spillage Screening
• Hydrogen bonding and coordination in normal and supercritical water from X-ray inelastic scattering
• Correlated materials design: prospects and challenges
• Line nodes, Dirac points and Lifshitz transition in 2D nonsymmorphic photonic crystals
• Evidence for dominant phonon-electron scattering in Weyl semimetal WP${}_2$
• Upper limit on nonlinear optical processes: shift current and second harmonic generation in extended systems
• Switchable and tunable Rashba-type spin splitting in covalent perovskite oxides
• Topological Hourglass Dirac Semimetal in the Nonpolar Phase of Ag${}_2$BiO${}_3$
• Higgs-mode resonance in third harmonic generation in NbN superconductors: multiband electron-phonon coupling, impurity scattering, and polarization-angle dependence
• Density functional plus dynamical mean field theory of the metal-insulator transition in early transition metal oxides
• A Dipole Polarizable Potential for Reduced and Doped CeO${}_2$ from First-Principles
• Adiabatic Pumping of Chern-Simons Axion Coupling
• First-principles-based method for electron localization: Application to monolayer hexagonal boron nitride
• Mott Transition and Phase Diagram of $\kappa$-(BEDT-TTF)2Cu(NCS)2 Studied by Two-Dimensional Model Derived from Ab initio Method
• Two-dimensional topological superconductivity candidate in van der Waals layered material
• Interplay between altermagnetism and nonsymmorphic symmetries generating large anomalous Hall conductivity by semi-Dirac points induced anticrossings
• Coexistence of light and heavy surface states in a topological multi-band Kondo insulator
• Ab initio self-consistent many-body theory of polarons at all couplings
• Theory of Pressure Dependence of Superconductivity in Bilayer Nickelate La${}_3$Ni${}_2$O${}_7$
• First principles search for $n$-type oxide, nitride, and sulfide thermoelectrics
• Nontrivial quantum geometry of degenerate flat bands
• Prediction of Ideal Topological Semimetals with Triply Degenerate Points in NaCu${}_3$Te${}_2$ Family
• Kramers Nodal Line Metals
• A subquadratic-scaling subspace projection method for large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization
• Multiorbital analysis of the effects of uniaxial and hydrostatic pressure on $T_c$ in the single-layered cuprate superconductors
• Misfit layer compounds: a platform for heavily-doped two-dimensional transition metal dichalcogenides
• Zero-point Renormalization of the Band Gap of Semiconductors and Insulators Using the PAW Method
• Nonsymmorphic cubic Dirac point and crossed nodal rings across the ferroelectric phase transition in LiOsO${}_3$
• Epitaxial Growth of Ultraflat Bismuthene with Large Topological Band Inversion Enabled by Substrate-Orbital-Filtering Effect
• Coexistence of New Fermions in Topological Semimetal TaS
• Efficient Ab Initio Calculations of Electron-Defect Scattering and Defect-Limited Carrier Mobility
• Van der Waals Interactions in DFT using Wannier Functions: improved $C_6$ and $C_3$ coefficients by a new approach
• Electronic structure of solid coronene: differences and commonalities to picene
• Corner charge and bulk multipole moment in periodic systems
• Non-Markovian Quantum Optics with Three-Dimensional State-Dependent Optical Lattices
• Exceptionally large anomalous Hall effect due to anticrossing of spin-split bands in the antiferromagnetic half-Heusler compound TbPtBi
• Topological gimbal phonons in T-carbon
• Computation of intrinsic spin Hall conductivities from first principles using maximally-localized Wannier functions
• Strength of correlations in pnictides and its assessment by theoretical calculations and spectroscopy experiments
• Magnetic Weyl semimetal in K${}_2$Mn${}_3$(AsO${}_4$)${}_3$ with the minimum number of Weyl points
• Dimensionality-strain phase diagram of strontium iridates
• Large Anomalous Nernst Effect in a Skyrmion Crystal
• The edge engineering of topological Bi(111) bilayer
• High-throughput search for magnetic topological materials using spin-orbit spillage, machine-learning and experiments
• Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force matching approach
• Possibility of Realizing Quantum Spin Hall Effect at Room Temperature in Stanene/Al2O3(0001)
• Ab initio complex band structure of conjugated polymers: Effects of hydrid DFT and GW schemes
• Higher Landau-Level Analogs and Signatures of Non-Abelian States in Twisted Bilayer MoTe${}_2$
• Delicate topology protected by rotation symmetry: Crystalline Hopf insulators and beyond
• Atomic disorder and Berry phase driven anomalous Hall effect in Co2FeAl Heusler compound
• Consequences of local gauge symmetry in empirical tight-binding theory
• Non-Abelian Bloch oscillations in higher-order topological insulators
• Development of a two-particle self-consistent method for multi-orbital systems and its application to unconventional superconductors
• Frustrated square lattice with spatial anisotropy: crystal structure and magnetic properties of PbZnVO(PO4)2
• Multiple Weyl fermions in the noncentrosymmetric semimetal LaAlSi
• Non-perturbative embedding of local defects in crystalline materials
• Multi-orbital Non-Crossing Approximation from maximally localized Wannier functions: the Kondo signature of copper phthalocyanine on Ag (100)
• Intersublattice magnetocrystalline anisotropy using a realistic tight-binding method based on maximally localized Wannier functions
• Mechanisms of enhanced orbital dia- and paramagnetism: Application to the Rashba semiconductor BiTeI
• Electron interactions, spin-orbit coupling, intersite correlations in pyrochlore iridates
• Downfolded Self-Energy of Many-Electron Systems
• Theoretical investigation into the possibility of very large moments in Fe16N2
• Sr${}_2$MoO${}_4$ and Sr${}_2$RuO${}_4$: Disentangling the Roles of Hund's and van Hove Physics
• Realistic many-body models for Manganese Monoxide under pressure
• Crucial role of out-of-plane Sb-$p$ orbitals in Van Hove singularity formation and electronic correlation for superconducting Kagome metal CsV${}_3$Sb${}_5$
• From triple-point materials to multiband nodal links
• Topological quantum transport and spatial entanglement distribution via disordered bulk channel
• Effective crystal field and Fermi surface topology: a comparison of d- and dp-orbital models
• Temperature- and doping-dependent roles of valleys in thermoelectric performance of SnSe: a first-principles study
• Singlet-triplet splitting, correlation and entanglement of two electrons in quantum dot molecules
• Dynamical Structure, Bonding, and Thermodynamics of the Superionic Sublattice in alpha-AgI
• Bogoliubov's Vision: Quasiaverages and Broken Symmetry to Quantum Protectorate and Emergence
• Origin of topologically trivial states and topological phase transitions in low-buckled plumbene
• Design of efficient vdW thermionic heterostructures from first principles
• Cohesive properties of noble metals by van der Waals-corrected Density Functional Theory
• Alloy engineering of topological semimetal phase transition in MgTa${}_{2-x}$Nb${}_x$N${}_3$
• Van der Waals Interactions in Density Functional Theory by combining the Quantum Harmonic Oscillator-model with Localized Wannier Functions
• Tight binding models for ultracold atoms in honeycomb optical lattices
• Accuracy of downfolding based on the constrained random phase approximation
• Accurate $abinitio$ tight-binding Hamiltonians: effective tools for electronic transport and optical spectroscopy from first principles
• Weyl points created by a three-dimensional flat band
• GW approximation with self-screening correction
• SIMPLE code: optical properties with optimal basis functions
• Can disorder alone destroy the eg' hole pockets of NaxCoO2? A Wannier function based first-principles method for disordered systems
• Quantum Geometric Contributions to the BKT Transition: Beyond Mean Field Theory
• Self-interaction correction with Wannier functions
• Covalency and the metal-insulator transition in titanate and vanadate perovskites
• Linear-scaling quantum Monte Carlo with non-orthogonal localized orbitals
• Magnetic exchange coupling in cuprate-analog $d^9$ nickelates
• Dependence of DFT+DMFT Results on the Construction of the Correlated Orbitals
• Mapping the braiding properties of the Moore-Read state
• Electronic properties of single-layer antimony: Tight-binding model, spin-orbit coupling and the strength of effective Coulomb interactions
• Unconventional Nonlocal Relaxation Dynamics in a Twisted Graphene Moire Superlattice
• Quantum metric contribution to the pair mass in spin-orbit coupled Fermi superfluids
• Theory of projections with non-orthogonal basis sets: Partitioning techniques and effective Hamiltonians
• Tunable Single-Ion Anisotropy in Spin-1 Models Realized with Ultracold Atoms
• Almost ideal nodal-loop semimetal in monoclinic CuTeO${}_3$ material
• Pseudo Dirac Nodal Sphere: Unusual Electronic Structure and Material Realization
• Sublattice structure and topology in spontaneously crystallized electronic states
• Non-linear magnons and exchange Hamiltonians of delafossite proximate quantum spin liquids
• Quantum transport in disordered systems under magnetic fields: A study based on operator algebras
• Observation of Fermi arcs and Weyl nodes in a non-centrosymmetric magnetic Weyl semimetal
• Origin of the orbital and spin orderings in rare-earth titanates
• Selectively Localized Wannier Functions
• A Higher-Order Topological Insulator Phase in a Modulated Haldane Model
• Predominance of the Kitaev interaction in a three-dimensional honeycomb iridate: from ab-initio to spin model
• Mapping quantum geometry and quantum phase transitions to real space by a fidelity marker
• Strength of the Effective Coulomb Interaction at Metal and Insulator Surfaces
• The effects of k-dependent self-energy in the electronic structure of correlated materials
• Current-induced orbital magnetization in systems without inversion symmetry
• Linear and quadratic magnetoresistance in the semimetal SiP2
• Coulomb correlation effects in LaOFeAs: LDA+DMFT(QMC) study
• Origin of coexisting large Seebeck coefficient and metallic conductivity in the electron doped SrTiO${}_3$ and KTaO${}_3$
• High Thermoelectric Performance and Defect Energetics of Multi-pocketed Full-Heusler Compounds
• Ab Initio Study on Superconductivity and Inhomogeneity in Hg-based Cuprate Superconductor
• Charge self-consistency in density functional theory + dynamical mean field theory: k-space reoccupation and orbital order
• Starfruit-like nodal semimetal to Dirac and Weyl semimetal state in CaAuAs
• Axion coupling in the hybrid Wannier representation
• Calculating dispersion interactions using maximally-localized Wannier functions
• Strain effect on quantum conductance of graphene nanoribbons from maximally localized Wannier functions
• Intrinsic spin Hall effect in topological insulators: A first-principles study
• Engineering Topological Surface States and Giant Rashba Spin Splitting in BiTeI/Bi${}_2$Te${}_3$ Heterostructures
• Towards a quantum-chemical description of crystalline insulators: A Wannier-function-based Hartree-Fock study of Li2O and Na2O
• Correlation effects in p-electron magnets: the case of RbO_2
• Proximity to Fermi-surface topological change in superconducting LaO0.54F0.46BiS2
• Electronic properties, low-energy Hamiltonian and superconducting instabilities in CaKFe${}_4$As${}_4$
• Multiple Dirac Cones and Topological Magnetism in Honeycomb-Monolayer Transition Metal Trichalcogenides
• Coupling charge and topological reconstructions at polar oxide interfaces
• Smooth gauge and Wannier functions for topological band structures in arbitrary dimensions
• Large intrinsic anomalous Hall effect in both Nb${}_2$FeB${}_2$ and Ta${}_2$FeB${}_2$ with collinear antiferromagnetism
• Robust determination of maximally-localized Wannier functions
• Surface polarization and edge charges
• Generalized Kubo Formulas for the Transport Properties of Incommensurate 2D Atomic Heterostructures
• TBG as Topological Heavy Fermion: II. Analytical approximations of the model parameters
• Lattice model for the Coulomb interacting chiral limit of the magic angle twisted bilayer graphene: symmetries, obstructions and excitations
• Revealing frustrated local moment model for pressurized hyperhoneycomb iridate: paving a way toward quantum spin liquid
• High Curie temperature half metallic 2D M2Se3 (M = Co, Ni, and Pd) monolayers with superior mechanical flexibility
• Multi-orbital physics in Fermi liquids prone to magnetic order
• Screening from $e_g$ states and antiferromagnetic correlations in $d^{(1,2,3)}$ perovskites: A $GW$+EDMFT investigation
• Floquet engineering of magnetic topological insulator MnBi${}_2$Te${}_4$ films
• Impact of antiferromagnetic order on Landau level splitting of quasi-two-dimensional Dirac fermions in EuMnBi${}_2$
• Tunable dynamical magnetoelectric effect in antiferromagnetic topological insulator MnBi${}_2$Te${}_4$ films
• The CECAM Electronic Structure Library and the modular software development paradigm
• Observation of 2D Weyl Fermion States in Epitaxial Bismuthene
• Ferroelectricity due to orbital ordering in E-type undoped rare-earth manganites
• Magnetism-induced topological transition in EuAs3
• Ab initio simulation of band-to-band tunneling FETs with single- and few-layer 2-D materials as channels
• Augmented orbital minimization method for linear scaling electronic structure calculations
• Bandstructure meets many-body theory: The LDA+DMFT method
• Spin wave Hamiltonian and anomalous scattering in NiPS${}_3$
• Domain wall induced spin-polarized flat bands in antiferromagnetic topological insulators
• Anti-site disorder and Berry curvature driven anomalous Hall effect in spin gapless semiconducting Mn2CoAl Heusler compound
• Orbital magnetization of insulating perovskite transition-metal oxides with the net ferromagnetic moment in the ground state
• Nonsymmorphic Symmetry-Protected Band Crossings in a Square-Net Metal PtPb${}_4$
• Trivial topological phase of CaAgP and the topological nodal-line transition in CaAg(P1-xAsx)
• Coulomb Parameter U and Correlation Strength in LaFeAsO
• Quantum Computation for Periodic Solids in Second Quantization
• Spin wave dispersion of 3d ferromagnets based on QSGW calculations
• Electron irradiation effects on superconductivity in PdTe${}_2$: an application of a generalized Anderson theorem
• Effective Coulomb interactions in solids under pressure
• On the Nature of Trapped-Hole States in CdS Nanocrystals and the Mechanism of their Diffusion
• Orbital-resolved DFT+U for molecules and solids
• Fragility of Fermi arcs in Dirac semimetals
• DFT+DMFT calculations of the complex band and tunneling behavior for the transition metal monoxides MnO, FeO, CoO and NiO
• Structural and electronic properties of Sr2RuO4-Sr3Ru2O7 heterostructure
• Observation of Effective Pseudospin Scattering in ZrSiS
• Coupling effect of topological states and Chern insulators in two-dimensional triangular lattices
• Validity and limitations of the superexchange model for the magnetic properties of Sr2IrO4 and Ba2IrO4 mediated by the strong spin-orbit coupling
• Maximally-localized Wannier Functions in Antiferromagnetic MnO within the FLAPW Formalism
• Ab initio Derivation of Low-Energy Model for Alkali-Cluster-Loaded Sodalites
• Manipulation of Spin Transport in Graphene/Transition Metal Dichalcogenide Heterobilayers upon Twisting
• Analysis of Magnetic Vortex Dissipation in Sn-Segregated Boundaries in Nb${}_3$Sn Superconducting RF Cavities
• Superconductivity and Antiferromagnetism in NdNiO${}_2$ and CaCuO${}_2$: A Cluster DMFT Study
• Quantum phases in tunable state-dependent hexagonal optical lattices
• Controlling the magnetic state of the proximate quantum spin liquid $\alpha$-RuCl${}_3$ with an optical cavity
• Origin of insulating ferromagnetism in iron oxychalcogenide Ce${}_2$O${}_2$FeSe${}_2$
• Geometric and nongeometric contributions to the surface anomalous Hall conductivity
• Mechanism of ferroelectric instabilities in non d^0 perovskites: LaCrO_3 versus CaMnO_3
• Electronic Structure of Novel Superconductor Ca4Al2O6Fe2As2
• Saddle-point von Hove singularity and dual topological insulator state in Pt${}_2$HgSe${}_3$
• Koopmans Meets Bethe-Salpeter: Excitonic Optical Spectra without GW
• CMOS Position-Based Charge Qubits: Theoretical Analysis of Control and Entanglement
• Automated quantum conductance calculations using maximally-localised Wannier functions
• $ab$-$initio$ Approaches for Low-Energy Spin Hamiltonians
• One-dimensional half-metallic interfaces of two-dimensional honeycomb insulators
• Theoretical investigation of polarization-compensated II-IV/I-V perovskite superlattices
• Diverse forms of $\sigma$ bonding in two-dimensional Si allotropes: Nematic orbitals in the $Mo{S}_2$ structure
• Prediction of three-fold fermions in a nearly-ideal Dirac semimetal BaAgAs
• Density-matrix based determination of low-energy model Hamiltonians from ab initio wavefunctions
• Construction of localized wave functions for a disordered optical lattice and analysis of the resulting Hubbard model parameters
• Topological Floquet engineering using two frequencies in two dimensions
• Construction of real-valued localized composite Wannier functions for insulators
• Weakly-correlated nature of ferromagnetism in non symmorphic CrO${}_2$ revealed by bulk-sensitive soft X ray ARPES
• Magnetoresistance and Shubnikov-de Hass oscillation in YSb
• Orthorhombic charge density wave on the tetragonal lattice of EuAl4
• Nonconventional screening of Coulomb interaction in two-dimensional semiconductors and metals: A comprehensive cRPA study of MX2 (M=Mo, W, Nb, Ta; X=S, Se, Te)
• Band Structure and Terahertz Optical Conductivity of Transition Metal Oxides: Theory and Application to CaRuO${}_3$
• Realistic modeling of the electronic structure and the effect of correlations for Sn/Si(111) and Sn/Ge(111) surfaces
• Frozen-orbital and downfolding calculations with auxiliary-field quantum Monte Carlo
• Designer Topological Insulators in Superlattices
• Stroboscopic wavepacket description of non-equilibrium many-electron problems
• Minimum model and its theoretical analysis for superconducting materials with BiS${}_2$ layers
• Fermi orbital self-interaction corrected electronic structure of molecules beyond local density approximation
• Pressure-induced phase transition in the electronic structure of palladium nitride
• Magnetic phase diagram of rare-earth orthorhombic perovskite oxides
• Electronic Excitation Response of DNA to High-energy Proton Radiation in Water
• Extremely Large Magnetoresistance and Electronic Structure of TmSb
• Designing 3D topological insulators by 2D-Xene (X = Ge, Sn) sheet functionalization in the GaGeTe-type structures
• A comparative study of the electronic and magnetic properties of BaFe_2As_2 and BaMn_2As_2 using the Gutzwiller approximation
• Hall coefficient signals orbital differentiation in the Hund's metal Sr${}_2$RuO${}_4$
• Ferromagnetism and correlation strength in cubic barium ruthenate in comparison to strontium and calcium ruthenate: a dynamical mean field study
• Propagation of maximally localized Wannier functions in real-time TDDFT
• Topological features of ground states and topological solitons in generalized Su-Schrieffer-Heeger models using generalized time-reversal, particle-hole, and chiral symmetries
• Quantum Many-Body Effects in X-Ray Spectra Efficiently Computed using a Basic Graph Algorithm
• Ab initio Ultrafast Spin Dynamics in Solids
• Light-induced topological phase transition with tunable layer Hall effect in axion antiferromagnets
• Coexistence of bulk-nodal and surface-nodeless Cooper pairings in a superconducting Dirac semimetal
• First principles study of structural, magnetic and electronic properties of CrAs
• Quantum-geometry-induced anapole superconductivity
• Electrically tunable multiple Dirac cones in thin films of (LaO)2(SbSe2)2 family of materials
• Control of interlayer delocalization in 2H transition metal dichalcogenides
• Strain-induced tuning of the electronic Coulomb interaction in 3d transition metal oxide perovskites
• Electronic structure interpolation via atomic orbitals
• Switching of intra-orbital spin excitations in electron-doped iron pnictide superconductors
• Relating the entanglement spectrum of noninteracting band insulators to their quantum geometry and topology
• Pressure effects on crystal and electronic structure of bismuth tellurohalides
• Magnetic Weyl semimetals with diamond structure realized in spinel compounds
• An accurate tight binding model for twisted bilayer graphene describes topological flat bands without geometric relaxation
• $Ab$ $initio$ low-energy effective Hamiltonians for high-temperature superconducting cuprates Bi${}_2$Sr${}_2$CuO${}_6$, Bi${}_2$Sr${}_2$CaCu${}_2$O${}_8$, HgBa${}_2$CuO${}_4$ and CaCuO${}_2$
• Finite electric displacement simulations of polar ionic solid-electrolyte interfaces: Application to NaCl(111)/aqueous NaCl solution
• Metamagnetic Behavior and Kondo Breakdown in Heavy-Fermion CeFePO
• Quasiparticle Interference of Surface States in Type-II Weyl Semimetal WTe${}_2$
• Dual Haldane sphere and quantized band geometry in chiral multifold fermions
• Endless Dirac nodal lines in kagome-metal Ni3In2S2
• Assessing the role of interatomic position matrix elements in tight-binding calculations of optical properties
• Quantum mechanics in an evolving Hilbert space
• Prediction of high zT in thermoelectric silicon nanowires with axial germanium heterostructures
• Discovery of a weak topological insulating state and van Hove singularity in triclinic RhBi2
• Superconducting mechanism for the cuprate Ba${}_2$CuO${}_{3+\delta }$ based on a multiorbital Lieb lattice model
• Origin of the density wave instability in trilayer nickelate La${}_4$Ni${}_3$O${}_{10}$ revealed by optical and ultrafast spectroscopy
• Robust flat bands in RCo5 (R=rare earth) compounds
• Electronic structure of LaBr3 from quasi-particle self-consistent GW calculations
• Transition state method and Wannier functions
• Locality properties and Wannier functions for interacting systems
• Competing itinerant and localized states in strongly correlated BaVS${}_3$
• Itinerant in-plane magnetic fluctuations and many-body correlations in Na${}_x$CoO${}_2$
• Dimensional crossover and topological nature of the thin films of a three-dimensional topological insulator by band gap engineering
• Maximum Quantum Entropy Method
• Unifying topological phase transitions in noninteracting, interacting, and periodically driven systems
• Computational Design of Flexible Electrides with Non-trivial Band Topology
• Embedding approach for dynamical mean field theory of strongly correlated heterostructures
• Bistritzer-MacDonald dynamics in twisted bilayer graphene
• Symmetry and localization in periodic crystals: triviality of Bloch bundles with a fermionic time-reversal symmetry
• Fully spin-polarized double-Weyl fermions with type-III dispersion in quasi-one dimensional materials X2RhF6 (X=K, Rb, Cs)
• Electrically tunable spin polarization of chiral edge modes in a quantum anomalous Hall insulator
• Semi-Dirac and Weyl Fermions in Transition Metal Oxides
• Superconductivity in electron-doped arsenene
• Spin-orbit coupling and magnetic interactions in Si(111):{C,Si,Sn,Pb}
• Effects of anisotropy and disorder on the superconducting properties of Niobium
• Oxygen vacancy induced site-selective mott transition in lanio3
• Electron-phonon coupling in a honeycomb borophene grown on Al(111) surface
• Phonon-Induced Topological Transition to a Type-II Weyl Semimetal
• Electron localization : band-by-band decomposition, and application to oxides
• Spin-triplet superconductivity from quantum-geometry-induced ferromagnetic fluctuation
• Pudding-mold type band in a potential thermoelectric material CuAlO${}_2$ : comparison with Na${}_x$CoO${}_2$
• Magnetic dilution effect and topological phase transitions in (Mn${}_{1-x}$Pb${}_x$)Bi${}_2$Te${}_4$
• Chemical bonding and Born charge in 1T-HfS${}_2$
• Weak antilocalization in a noncentrosymmetric CaAgBi single crystal
• Rare-earth monopnoctides -- family of antiferromagnets hosting magnetic Fermi arcs
• EPIq : an open-source software for the calculation of electron-phonon interaction related properties
• Revealing the molecular structures of a-Al2O3(0001)-water interface by machine learning based computational vibrational spectroscopy
• Fermi-Suface Evolution by Transition-metal Substitution in the Iron-based Superconductor LaFeAsO
• Hidden kagome-lattice picture and origin of high conductivity in delafossite PtCoO${}_2$
• Magnetic Proximity Evoked Colossal Bulk Photovoltaics in Crystalline Symmetric Layers
• Momentum-resolved spin splitting in Mn-doped trivial CdTe and topological HgTe semiconductors
• Quantum geometric effect on Fulde-Ferrell-Larkin-Ovchinnikov superconductivity
• How disorder affects the Berry-phase anomalous Hall conductivity: the view from k space
• High-throughput screening of 2D materials identifies p-type monolayer WS${}_2$ as potential ultra-high mobility semiconductor
• Anisotropic dielectric functions, band-to-band transitions, and critical points in α-Ga2O3
• Wafer-scale epitaxial growth of the thickness-controllable van der Waals ferromagnet CrTe2 for reliable magnetic memory applications
• Automated all-functionals infrared and Raman spectra
• Electronic, vibrational and transport properties of pnictogen substituted ternary skutterudites
• Energies of ions in water and nanopores within Density Functional Theory
• Flat Band and Hole-induced Ferromagnetism in a Novel Carbon Monolayer
• Dynamically screened Coulomb interaction in the parent compounds of hole-doped cuprates, trends and exceptions
• Downfolding from Ab Initio to Interacting Model Hamiltonians: Comprehensive Analysis and Benchmarking of the DFT+cRPA Approach
• Ground State Properties and Optical Conductivity of the Transition Metal Oxide $\mathrm{S}{\mathrm{r}}_2\mathrm{V}{\mathrm{O}}_4$
• Ab initio Studies of Magnetism in the Iron Chalcogenides FeTe and FeSe
• The Wannier Function Software Ecosystem for Materials Simulations
• Photo-induced electronic and spin topological phase transitions in monolayer bismuth
• Local and non-local electron-phonon couplings in K3Picene and the effect of metallic screening
• Dynamical screening in strongly correlated metal SrVO3
• First-principles study of the effective Hamiltonian for Dirac fermions with spin-orbit coupling in two-dimensional molecular conductor $\alpha$-(BETS)${}_2$I${}_3$
• Anomalous Hall conductivity and electronic structures of Si-substituted Mn${}_2$CoAl epitaxial films
• Comparative first-principles study of antiperovskite oxides and nitrides as thermoelectric material: multiple Dirac cones, low-dimensional band dispersion, and high valley degeneracy
• Strong magnon softening in tetragonal FeCo compounds
• Directional shift current in mirror-symmetric BC${}_2$N
• Quantum weight: A fundamental property of quantum many-body systems
• Experimental Evidence of the Topological Surface States in Mg3Bi2 Films Grown by Molecular Beam Epitaxy
• Superconducting and Topological Properties in Centrosymmetric PbTaS2 Single Crystals
• Correlation effects on the doped triangular lattice in view of the physics of sodium-rich Na${}_x$CoO${}_2$
• Berry Phase and Topology in Ultrastrongly Coupled Quantum Light-Matter Systems
• Hidden Breathing Kagome Topology in Hexagonal Transition Metal Dichalcogenides
• Modeling electronic response properties with an explicit-electron machine learning potential
• Superconductivity in monolayer FeSe enhanced by quantum geometry
• Origins of anisotropic transport in electrically-switchable antiferromagnet $\mathrm{F}{\mathrm{e}}_1/3Nb{\mathrm{S}}_2$
• No-go theorem for topological insulators and sure-fire recipe for Chern insulators
• Unscreened Hartree-Fock calculations for metallic Fe, Co, Ni, and Cu from ab-initio Hamiltonians
• Two-dimensional chromium bismuthate: A room-temperature Ising ferromagnet with tunable magneto-optical response
• A comprehensive theory of second-order spin photocurrents
• Origin of band flatness and constraints of higher Chern numbers
• Describing Migdal effects in diamond crystal with atom-centered localized Wannier functions
• First-principles study of electric-field-induced topological phase transition in one-bilayer Bi(111)
• Topological bound on structure factor
• The ab initio study of unconventional superconductivity in CeCoIn${}_5$ and FeSe
• Room temperature magnetic phase transition in an electrically-tuned van der Waals ferromagnet
• Systematic Quantum Cluster Typical Medium Method For the Study of Localization in Strongly Disordered Electronic Systems
• Quasiparticle interference on cubic perovskite oxide surfaces
• Topological Phase Transition in a Magnetic Weyl Semimetal
• Local Electronic Structure around a Single Impurity as a Test of Pairing Symmetry in (K,Tl)Fe${}_x$Se${}_2$ Superconductors
• Ab initio Green's function formalism for band structures
• Geometric phases and Wannier functions of Bloch electrons in 1-dimension
• Spin-orbital frustration in pyrochlores A2Mo2O7
• Landau Levels in 2D materials using Wannier Hamiltonians obtained by first principles
• Inter-orbital singlet pairing in Sr${}_2$RuO${}_4$: a Hund's superconductor
• Projectability disentanglement for accurate and automated electronic-structure Hamiltonians
• Effect of atomic-scale defects and dopants on phosphorene electronic structure and quantum transport properties
• A multi-orbital iterated perturbation theory for model Hamiltonians and real material-specific calculations of correlated systems
• Effective interactions in multi-band systems from constrained summations
• Quadrupole moments, edge polarizations, and corner charges in the Wannier representation
• Electronic properties of TaAs2 topological semimetal investigated by transport and ARPES
• Zeeman-splitting-induced Topological Nodal Structure and Anomalous Hall Conductivity in ZrTe${}_5$
• The electronic structure of NaIrO${}_3$, Mott insulator or band insulator?
• Triple point semimetal and topological phase transitions in NaCu${}_3$Te${}_2$
• Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals
• Charge density wave and superconducting phase in monolayer InSe
• Multiple band-crossings and Fermi surface topology: role of double nonsymmorphic symmetries in MnP-type crystal structures
• Magnetism of coupled spin tetrahedra in ilinskite-type KCu${}_5$O${}_2$(SeO${}_3$)${}_2$Cl${}_3$
• Pressure-driven metal-insulator transition in BiFeO${}_3$ from Dynamical Mean-Field Theory
• Anomalous Coherence Length in Superconductors with Quantum Metric
• Flat band superconductivity in a system with a tunable quantum metric : the stub lattice
• Large Chiral Orbital Texture and Orbital Edelstein Effect in Co/Al Heterostructure
• Higher-Order Topological Crystalline Insulating Phase and Quantized Hinge Charge in Topological Electride Apatite
• KSSOLV 2.0: An efficient MATLAB toolbox for solving the Kohn-Sham equations with plane-wave basis set
• Fragile phonon topology on the honeycomb lattice with time-reversal symmetry
• Cat's cradle-like Dirac semimetals in layer groups with multiple screw axes: Application to 2D Borophene and Borophane
• Strong electron-phonon and band structure effects in the optical properties of high pressure metallic hydrogen
• On the construction of composite Wannier functions
• Optimizing spin-orbit splittings in InSb Majorana nanowires
• Woptic: optical conductivity with Wannier functions and adaptive k-mesh refinement
• Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based $Ab$ $Initio$ Molecular Dynamics II: Extensions to the Isobaric-Isoenthalpic and Isobaric-Isothermal Ensembles
• Multi-orbital nature of the spin fluctuations in Sr${}_2$RuO${}_4$
• LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials
• Local force method for the ab initio tight-binding model with spin-dependent hopping
• Quantum Unfolding: A program for unfolding electronic energy bands of materials
• Geometric currents in piezoelectricity
• First-principles approach to rotational-vibrational frequencies and infrared intensity for H${}_2$ adsorbed in nanoporous materials
• Mirror protected Dirac fermions on a Weyl semimetal NbP surface
• Low field electron mobility in $\alpha -G{a}_2{O}_3$: An ab-initio approach
• Screening in orbital-density-dependent functionals
• Impact of complex adatom-induced interactions on quantum spin Hall phases
• $\text{Ab Initio}$ Study of Antisite Defects in Nb${}_3$Sn: Phase Diagram and Impact on Superconductivity
• Efficient Ab-initio Multiplet Calculations for Magnetic Adatoms on MgO
• Fully spin-polarized quadratic non-Dirac bands realized quantum anomalous Hall effect
• Rare observation of spin-gapless semiconducting characteristics and related band topology of quaternary Heusler alloy CoFeMnSn
• First-principles study on the origin of large thermopower in hole-doped LaRhO3 and CuRhO2
• Theory of ferromagnetism in vanadium-oxide based perovskites
• Mott transition in a cavity-boson system: A quantitative comparison between theory and experiment
• Effect of electron-phonon interactions on orbital fluctuations in iron-based superconductors
• PyFLOSIC: Python-based Fermi-Löwdin orbital self-interaction correction
• Quantum Geometric Kohn-Luttinger Superconductivity
• GdAlSi: An antiferromagnetic topological Weyl semimetal with non-relativistic spin splitting
• Structural distortion and frustrated magnetic interactions in the layered copper oxychloride [CuCl]LaNb(2)O(7)
• Electronic correlation strength of inorganic electrides from first principles
• Localized orbital scaling correction for periodic systems
• Maximally localized Wannier functions for ultracold atoms in one-dimensional double-well periodic potentials
• Charge self-consistent electronic structure calculations with dynamical mean-field theory using Quantum ESPRESSO, Wannier90 and TRIQS
• Bulk Fermi surface of the layered superconductor TaSe3 with three-dimensional strong topological insulator state
• Topological polarons in halide perovskites
• Correlation-corrected band topology and topological surface states in iron-based superconductors
• Theory of composite-band Wannier states and order-N electronic-structure calculations
• Anodic Decomposition of Surface Films on High Voltage Spinel Surfaces -- Density Function Theory and Experimental Study
• Proposal of a one-dimensional electron gas in the steps at the LaAlO${}_3$-SrTiO${}_3$ interface
• Wannier Function Methods for Topological Modes in 1D Photonic Crystals
• Quantum plasmonic non-reciprocity in parity-violating magnets
• Charge Localization and Ordering in A${}_2$Mn${}_8$O${}_{16}$ Hollandite Group Oxides: Impact of Density Functional Theory Approaches
• Topological surface states of MnBi${}_2$Te${}_4$ at finite temperatures and at domain walls
• Finite-momentum Bose-Einstein condensates in shaken 2D square optical lattices
• Geometry and Topology Tango in Ordered and Amorphous Chiral Matter
• Corrugated flat band as an origin of large thermopower in hole doped PtSb${}_2$
• High thermoelectric performance of distorted Bismuth (110) layer
• Quantum phase transitions from analysis of the polarization amplitude
• Dispersion Suppressed Topological Thouless Pumping
• Band splitting induced Berry flux and intrinsic anomalous Hall conductivity in NiCoMnGa quaternary Heusler compound
• Ab-initio Low-Energy Model of Transition-Metal-Oxide Heterostructure LaAlO3/SrTiO3
• Fast real-time time-dependent hybrid functional calculations with the parallel transport gauge and the adaptively compressed exchange formulation
• Investigation of Magnetic Transport Properties by Wannier Interpolation
• Electronic properties of transition metal atoms on Cu${}_2$N/Cu(100)
• Archetypical "push the band critical point" mechanism for peaking of the density of states in three-dimensional crystals: Theory and case study of cubic H${}_3$S
• LDA+Slave-Boson approach to the correlated electronic structure of the metamagnetic bilayer ruthenate Sr${}_3$Ru${}_2$O${}_7$
• Scaling of the bulk polarization in extended and localized phases of a quasiperiodic model
• A Rigorous Extension of the Kohn-Sham Equation for Strongly Correlated Electron Systems
• First-principles investigation of incipient ferroelectric trends of rutile TiO${}_2$ in bulk and at the (110) surface
• Microscopic polarization and magnetization fields in extended systems
• Comparative study of first-principles approaches for effective Coulomb interaction strength $U_{\mathrm{eff}}$ between localized $f$-electrons: lanthanide metals as an example
• Observation of oscillatory relaxation in the Sn-terminated surface of epitaxial rock-salt SnSe $\{111\}$ topological crystalline insulator
• Electron-phonon coupling from GW perturbation theory: Practical workflow combining BerkeleyGW, ABINIT, and EPW
• Experimental verification of orbital engineering at the atomic scale: charge transfer and symmetry breaking in nickelate heterostructures
• Magnetic Field Induced Weyl Semimetal from Wannier-Function-based Tight-Binding Model
• SrCu${}_2$(BO${}_3$)${}_2$ under pressure: a first-principle study
• Universal Scalable Robust Solvers from Computational Information Games and fast eigenspace adapted Multiresolution Analysis
• Saddle-like topological surface states on the TT'X family of compounds (T, T' = Transition metal, X= Si, Ge)
• Unconventional dual 1D-2D quantum spin liquid revealed by $ab$ $initio$ studies on organic solids family
• Gauge-discontinuity contributions to Chern-Simons orbital magnetoelectric coupling
• $\text{Ab initio}$ four-band Wannier tight-binding model for generic twisted graphene systems
• Construction of Wannier functions from localized atomic-like orbitals
• Response of the Shockley surface state to an external electrical field: A density-functional theory study of Cu(111)
• Instantaneous response and quantum geometry of insulators
• Gallium Bismuth Halides GaBi-X2 (X= I, Br, Cl) Monolayers with Distorted Hexagonal Framework: Novel Room-Temperature Quantum Spin Hall Insulators
• Chern insulators without band inversion in MoS2 monolayers with 3d adatoms
• Probing Chern number by opacity and topological phase transition by a nonlocal Chern marker
• Dealing with the exponential wall in electronic structure calculations
• Section Chern number for a 3D photonic crystal and the bulk-edge correspondence
• Fractionalization on the Surface: Is Type-II Terminated $1T$-TaS${}_2$ Surface an Anomalously Realized Spin Liquid?
• Intrinsic and tunable quantum anomalous Hall effect and magnetic topological phases in XYBi2Te5
• Enhanced Thermoelectric Properties in a New Silicon Crystal Si24 with Intrinsic Nanoscale Porous Structure
• Kinked linear response from non-Hermitian cold-atom pumping
• Type-II Dirac states in full Heusler compounds XInPd2 (X = Ti, Zr and Hf)
• Symmetry protection and giant Fermi arcs from multifold fermions in binary, ternary, and quaternary compounds
• Derivation of RKKY Interaction between Multipole Moments in CeB${}_6$ by the Effective Wannier Model based on the Bandstructure Calculation
• Kohn's localisation in disordered fermionic systems with and without interactions
• Antiferromagnetic Kitaev Interactions in Polar Spin-Orbit Mott Insulators
• Derivation of the spin Hamiltonians for Fe in MgO
• Efficient technique for ab-initio calculation of magnetocrystalline anisotropy energy
• Multi-scale approach to first-principles electron transport beyond 100 nm
• Compactly Supported Wannier Functions and Strictly Local Projectors
• Elastic transport through dangling-bond silicon wires on H passivated Si(100)
• Evidence for Unconventional Superconductivity and Nontrivial Topology in PdTe
• Topology hierarchy of transition metal dichalcogenides built from quantum spin Hall layers
• Why Mercury is a superconductor
• Antiferromagnetism enables electron-phonon coupling in iron-based superconductors
• Efficient Evaluation of Exact Exchange for Periodic Systems via Concentric Atomic Density Fitting
• Uniform spin chain physics arising from NCN bridges in CuNCN: surprises on the way from copper oxides to their nitride analogs
• Unoccupied electronic structure and signatures of topological Fermi arcs in the Weyl semimetal candidate Mo${}_x$W${}_{1-x}$Te${}_2$
• Lifshitz Transition and Nontrivial H-Doping Effect in Cr-based Superconductor KCr${}_3$As${}_3$H${}_x$
• Weakly coupled alternating $S=1/2$ chains in the distorted honeycomb lattice compound Na${}_2$Cu${}_2$TeO${}_6$
• Unconventional pairing originating from disconnected Fermi surfaces in the iron-based superconductor
• Magnetic properties of bilayer Sr${}_3$Ir${}_2$O${}_7$: role of epitaxial strain and oxygen vacancies
• Heavily Hydride-ion-doped 1111-type Iron-based Superconductors: Synthesis, Physical Properties and Electronic Structure
• Wannier Function Perturbation Theory: Localized Representation and Interpolation of Wavefunction Perturbation
• van der Waals-corrected Density Functional Theory simulation of adsorption processes on noble-metal surfaces: Xe on Ag(111), Au(111), and Cu(111)
• A minimal tight-binding model for the quasi-one-dimensional superconductor K2Cr3As3
• $\text{Ab Initio}$ Theory of the Impact from Grain Boundaries and Substitutional Defects on Superconducting Nb${}_3$Sn
• Prediction of the High Thermoelectric Performance of Pnictogen Dichalcogenide Layered Compounds with Quasi-One-Dimensional Gapped Dirac-like Band Dispersion
• Superconductivity studied by solving ab initio low-energy effective Hamiltonians for carrier doped CaCuO${}_2$, Bi${}_2$Sr${}_2$CuO${}_6$, Bi${}_2$Sr${}_2$CaCu${}_2$O${}_8$, and HgBa${}_2$CuO${}_4$
• Many-body calculations for periodic materials via quantum machine learning
• Giant boost of the quantum metric in disordered one dimensional flat band systems
• First Principles Quantum Transport with Electron-vibration Interactions: A Maximally Localized Wannier Function Approach
• Observation of highly anisotropic bulk dispersion and spin-polarized topological surface states in CoTe2
• Optical Absorption Study by Ab initio Downfolding Approach: Application to GaAs
• Topological hinge modes in Dirac semimetals
• Observation of gapless nodal-line states in NdSbTe
• Nonlinear Flexoelectricity in Non-centrosymmetric Crystals
• MSene: A new large family of two-dimensional transition metal sulfide with MXene structure
• Electronic and magnetic properties of iridium ilmenites $A$IrO${}_3$ ($A=$ Mg, Zn, and Mn)
• Quantum Geometry and Stabilization of Fractional Chern Insulators Far from the Ideal Limit
• Broken symmetry driven topological semi-metal to gaped phase transitions in SrAgAs
• $Abinitio$ derivation of lattice gauge theory dynamics for cold gases in optical lattices
• Strong bilayer coupling induced by the symmetry breaking in the monoclinic phase of BiS${}_2$-based superconductors
• Prediction of exotic magnetic states in the alkali metal quasi-one-dimensional iron selenide compound Na${}_2$FeSe${}_2$
• Large-scale electronic structure theory for simulating nanostructure process
• Anisotropic phonon-mediated electronic transport in chiral Weyl semimetals
• Extremely large magnetoresistance in the "ordinary" metal ReO3
• A Local Representation of the Electronic Dielectric Response Function
• The interplay between structural, magnetic and electronic states in the pyrochlore iridate Eu2Ir2O7
• Molecular Polarizability of Water from the Local Dielectric Response Theory
• Automated mixing of maximally localized Wannier functions into target manifolds
• Group theory of Wannier functions providing the basis for a deeper understanding of magnetism and superconductivity
• Magnetism and superconductivity in the layered hexagonal transition metal pnictides
• Multiferroic BiFeO3-BiMnO3 Nanocheckerboard From First Principles
• Electron and phonon interactions and transport in ultra-high-temperature ceramic ZrC
• Tunable spin-valley coupling in layered polar Dirac metals
• Spin Hall and Edelstein Effects in Novel Chiral Noncollinear Altermagnets
• Giant Spin Lifetime Anisotropy and Spin-Valley Locking in Silicene and Germanene from First-Principles Density-Matrix Dynamics
• Superfluidity in the absence of kinetics in spin-orbit-coupled optical lattices
• Scaling Behavior of Magnetoresistance and Hall Resistivity in Altermagnet CrSb
• Importance of Nuclear Quantum Effects on the Hydration of Chloride Ion
• Piezoelectric effect and diode effect in anapole and monopole superconductors
• Wannier-function description of the electronic polarization and infrared absorption of high-pressure hydrogen
• BaOsO${}_3$: A Hund's metal in the presence of strong spin-orbit coupling
• Inherited Weak Topological Insulator Signatures in Topological Hourglass Semimetal Nb3XTe6 (X = Si, Ge)
• Tight binding formulation of the dielectric response in semiconductor nanocrystals
• Pseudogap and Fermi arc induced by Fermi surface nesting in a centrosymmetric skyrmion magnet
• Ab initio Derivation of Low-Energy Hamiltonians for Systems with Strong Spin-Orbit Interaction and Its Application to Ca5Ir3O12
• Topological properties of a non-Hermitian quasi-1D chain with a flat band
• Geometric superfluid weight of composite bands in multiorbital superconductors
• Ab initio study of the nonlinear optical properties and d.c. photocurrent of the Weyl semimetal TaIrTe${}_4$
• Magneto-orbital effect without spin-orbit interactions --- noncentrosymmetric zeolite-templated carbon structure
• Robust spin fluctuations and $s\pm$ pairing in the heavily electron doped iron-based superconductors
• Self-consistent tight-binding description of Dirac points moving and merging in two dimensional optical lattices
• Prediction of orbital selective Mott phases and block magnetic states in the quasi-one-dimensional iron chain Ce${}_2$O${}_2$FeSe${}_2$ under hole and electron doping
• Charge States of Ions, and Mechanisms of Charge-Ordering Transitions
• On the calculation of crystal field parameters using Wannier functions
• Fermi-surface topological phase transition and horizontal order-parameter nodes in CaFe${}_2$As${}_2$ under pressure
• Electronic structure of CeRu4Sn6: a density functional plus dynamical mean field theory study
• Interface control of electronic transport across the magnetic phase transition in SrRuO_3/SrTiO_3 heterointerface
• Interaction-induced multiparticle bound states in the continuum
• Strongly Gapped Topological Surface States on Protected Surfaces of Antiferromagnetic MnBi${}_4$Te${}_7$ and MnBi${}_6$Te${}_{10}$
• Strongly enhanced Rashba splittings in oxide heterostructure: a tantalite monolayer on BaHfO${}_3$
• Magnetism of Cold Fermionic Atoms on p-Band of an Optical Lattice
• Chemical-substitution-driven giant anomalous Hall and Nernst effects in magnetic cubic Heusler compounds
• The fate of quasiparticles at high-temperature
• Orbital densities functional
• Magneto-transport and Electronic Structures of BaZnBi${}_2$
• (Fe${}_{1-x}$Ni${}_x$)${}_5$GeTe${}_2$: an antiferromagnetic triangular Ising lattice with itinerant magnetism
• Screening in a two-band model for superconducting infinite-layer nickelate
• Quasi-two-dimensional Bose-Einstein condensation of spin triplets in dimerized quantum magnet Ba${}_2$CuSi${}_2$O${}_6$Cl${}_2$
• Structural and Dynamic Properties of Solvated Hydroxide and Hydronium Ions in Water from Ab Initio Modeling
• Momentum-Space Spin Antivortex and Spin Transport in Monolayer Pb
• Quantum distance and the Euler number index of the Bloch band in a 1D spin model
• Topological phases in pyrochlore thallium niobate Tl${}_2$Nb${}_2$O${}_{6+x}$
• Dependence of band gaps in d-electron perovskite oxides on magnetism
• Two-dimensional weak-type topological insulators in inversion symmetric crystals
• Theory for all-optical responses in topological materials: the velocity gauge picture
• Calculating magnetic interactions in organic electrides
• Geometrical Hall effect and momentum-space Berry curvature from spin-reversed band pairs
• Activation of Graphenic Carbon due to Substitutional Doping by Nitrogen: Mechanistic Understanding from First-principles
• Designing nickelate superconductors with $d^8$ configuration exploiting mixed-anion strategy
• The net charge at interfaces between insulators
• Ferromagnetic kinetic exchange interaction in magnetic insulators
• Theoretical evidence of spin-orbital-entangled $J_{\mathbf{eff}}$=1/2 state in the 3$d$ transition metal oxide CuAl${}_2$O${}_4$
• Engineering topological phase transition and Aharonov-Bohm caging in a flux-staggered lattice
• Electronic structure of topological superconductor candidate Au${}_2$Pb
• Electronic Structure Calculation and Superconductivity in $\lambda$-(BETS)${}_2$GaCl${}_4$
• Microwave photonic crystals as an experimental realization of a combined honeycomb-kagome lattice
• Origin of the non-monotonic variance of Tc in the 1111 iron based superconductors with isovalent doping
• Magnetic skyrmion crystal at a topological insulator surface
• Search for localized Wannier functions of topological band structures via compressed sensing
• Localization of Wannier functions for entangled energy bands
• Re-entrant magic-angle phenomena in twisted bilayer graphene in integer magnetic fluxes
• Electronic band structure and surface states in Dirac semimetal LaAgSb${}_2$
• Band structure, superconductivity and polytypism in AuSn${}_4$
• Magnetic molecular orbitals in MnSi
• Prediction of Nontrivial Band Topology and Superconductivity in Mg${}_2$Pb
• Theory of Dipole Insulators
• Graphdiyne Nanoribbons with Open Hexagonal Rings: Existence of Topological Unprotected Edge States
• Circular Dichroism of Crystals from First Principles
• Directional effects of antiferromagnetic ordering on the electronic structure in NdSb
• Topological Semimetal features in the Multiferroic Hexagonal Manganites
• Artificial Intelligence for Science in Quantum, Atomistic, and Continuum Systems
• Strain-induced topological transition in SrRu${}_2$O${}_6$ and CaOs${}_2$O${}_6$
• 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
• Symmetry driven topological phases in XAgBi (X=Ba,Sr): An Ab-initio hybrid functional calculations
• Anisotropic spin-polarized conductivity in collinear altermagnets
• Tuning intrinsic anomalous Hall effect from large to zero in two ferromagnetic states of SmMn2Ge2
• Orbital ordering in the layered perovskite material CsVF${}_4$
• Hot electron cooling in InSb probed by ultrafast time-resolved terahertz cyclotron resonance
• Leveraging Electron-Phonon Interaction to Enhance Thermoelectric Power Factor in Graphene-Like Semimetals
• Anisotropic superconductivity in topological crystalline metal Pb${}_{1/3}$TaS${}_2$ with multiple Dirac fermions
• First principles approaches and concepts for electrochemical systems
• Calculation of model Hamiltonian parameters for LaMnO_3 using maximally localized Wannier functions
• Anomalous Hall conductivity: local orbitals approach
• Decay behavior of localized states at reconstructed armchair graphene edges
• Topological corner modes in a brick lattice with nonsymmorphic symmetry
• Using Car-Parrinello simulations and microscopic order descriptors to reveal two locally favored structures with distinct molecular dipole moments and dynamics in ambient liquid water
• Quantification of Coulomb Interactions in layered Lithium and Sodium Battery Cathode Materials
• Effect of Hubbard U on the construction of low energy Hamiltonians for LaMnO_3 via maximally localized Wannier functions
• Band selection and disentanglement using maximally-localized Wannier functions: the cases of Co impurities in bulk copper and the Cu (111) surface
• Efficient hydrogen evolution reaction due to topological polarization
• Anion height as a controlling parameter for the superconductivity in iron pnictides and cuprates
• Twisted-bilayer FeSe and the Fe-based superlattices
• Quantum metric on the Brillouin Zone in correlated electron systems and its relation to topology for Chern insulators
• Comparative study of density functional theories of the exchange-correlation hole and energy in silicon
• Universal Scaling Behavior of Transport Properties in Non-Magnetic RuO${}_2$
• Charge transfer at hybrid inorganic-organic interfaces
• Quantum optics measurement scheme for quantum geometry and topological invariants
• Effect of dispersion interactions on the properties of LiF in condensed phases
• Real Hopf Insulator
• Tight frames of exponentially decaying Wannier functions
• Atomically smooth films of CsSb: a chemically robust visible light photocathode
• Reconstruction of the polarization distribution of the Rice-Mele model
• Commensurate stacking phase transitions in an intercalated transition metal dichalcogenide
• Compressive-strain induced enhancement of exchange interactions and short-range magnetic order in Sr${}_2$IrO${}_4$ investigated by Raman spectroscopy
• Van der Waals Interactions in DFT using Wannier Functions without empirical parameters
• Geometric cumulants associated with adiabatic cycles crossing degeneracy points: Application to finite size scaling of metal-insulator transitions in crystalline electronic systems
• Combined approach of density functional theory and quantum Monte Carlo method to electron correlation in dilute magnetic semiconductors
• Dirac surface states, multiorbital dimerization and superconductivity in Nb- and Ta-based A15 compounds
• Interlayer quantum transport in Dirac semimetal BaGa${}_2$
• Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation
• Semimetallic Kondo lattice behavior in YbPdAs with a distorted kagome structure
• Multimechanism quantum anomalous Hall and Chern number tunable states in germanene (silicene, stanene)/$M$Bi${}_2$Te${}_4$ heterostructures
• First-principles Study on the Magnetic Interactions in Honeycomb Na2IrO3
• Visualizing the mixed bonding properties of liquid boron with high resolution Compton scattering
• On the Spatial Locality of Electronic Correlations in LiFeAs
• Robust Pipek-Mezey Orbital Localization in Periodic Solids
• Geometric mass acquisition via quantum metric: an effective band mass theorem for the helicity bands
• Evidence of topological edge states in a superconducting nonsymmorphic nodal-line semimetal
• Relative stability of zincblende and wurtzite structure in CdX(X = S, Se, Te) series - A NMTO study
• Designing Asymmetric Multiferroics with Strong Magnetoelectric Coupling
• Ultracold fermions in a one-dimensional bipartite optical lattice: metal-insulator transitions driven by shaking
• Z${}_2$ nontrivial topology of rare-earth binary oxide superconductor
• Exponentially Localized Wannier Functions in Periodic Zero Flux Magnetic Fields
• A Unified Picture of Lattice Instabilities in Metallic Transition Metal Dichalcogenides
• Magnetotransport properties of the layered CaAl2Si2 semimetal hosting multiple nontrivial topological states
• Quantum entanglement and quantum geometry measured with inelastic X-ray scattering
• Charge/quadrupole fluctuations and gap anisotropy in BiS${}_2$-based superconductors
• Monolayer and bilayer PtCl${}_3$: Energetics, magnetism, and band topology
• Secondary Electron Emission by Plasmon Induced Symmetry Breaking in Highly Oriented Pyrolitic Graphite (HOPG)
• Three-Dirac-fermion approach to unexpected universal gapless surface states of van der Waals magnetic topological insulators
• Superconducting density of states and bandstructure at the surface of the candidate topological superconductor Au2Pb
• Strong-Correlation Derived Spin-Fermion Model for Skyrmions in MnGe
• (LaTiO${}_3$)${}_n$/(LaVO${}_3$)${}_n$ as a model system for unconventional charge transfer and polar metallicity
• Feature-energy duality of topological boundary states in multilayer quantum spin Hall insulator
• Enhancing thermopower and Nernst signal of high-mobility Dirac carriers by Fermi level tuning in the layered magnet EuMnBi${}_2$
• A combined First-principles and Boltzmann transport theory methodology for studying magnetotransport in magnetic materials
• Expansive Open Fermi Arcs and Connectivity Changes Induced by Infrared Phonons in ZrTe5
• Spin Hall effect in iron-based superconductors: A Dirac-point effect
• Orbital gyrotropic magneto-electric effect and its strain engineering in monolayer Nb$X_2$
• Chirality polarizations and spectral bulk-boundary correspondence
• Decay properties of the one-particle Green function in real space and imaginary time
• A DMI guide to magnets micro-world
• Phonon dispersion and low energy anomaly in CaC${}_6$
• Breakdown of the Peierls substitution for the Haldane model with ultracold atoms
• Colossal anomalous Hall and Nernst effect from the breaking of nodal-line symmetry in Cu2CoSn Weyl semimetal: A first-principles study
• Behavior of gapped and ungapped Dirac cones in an antiferromagnetic topological metal, SmBi
• Large nonsaturating magnetoresistance, weak anti-localization and non-trivial topological states in SrAl${}_2$Si${}_2$
• Kagome Materials I: SG 191, ScV${}_6$Sn${}_6$. Flat Phonon Soft Modes and Unconventional CDW Formation: Microscopic and Effective Theory
• Electric fields and substrates dramatically accelerate spin relaxation in graphene
• 2D Ladder polyborane: an ideal Dirac semimetal with a multi-feld-tunable band gap
• Instability of insulating states in optical lattices due to collective phonon excitations
• On the Nature of Localization in Ti doped Si
• Quantum geometry of singlet superconductors
• Origin of Charge Density Wave in Topological Semimetals SrAl4 and EuAl4
• Interaction-induced crystalline topology of excitons
• Crucial role of interfacial $s$-$d$ exchange interaction in the temperature dependence of tunnel magnetoresistance
• Linear and Non-linear Susceptibilities from Diffusion Quantum Monte Carlo: Application to Periodic Hydrogen Chains
• Origin of nonlinear magnetoelectric response in rare-earth orthoferrite perovskite oxides
• First-principles studies of spin-orbital physics in pyrochlore oxides
• Macroscopically degenerate localized zero-energy states of quasicrystalline bilayer systems in strong coupling limit
• Gap opening and large spin-orbit splitting in MX2 (M=Mo,W X=S,Se,Te) from the interplay between crystal field and hybridizations: insights from ab-initio theory
• Highly Tunable Band Inversion in AB2X4 (A=Ge, Sn, Pb; B=As, Sb, Bi; X=Se, Te) Compounds
• Modeling functional piezoelectricity in perovskite superlattices with competing instabilities
• Comparison of localization procedures for applications in crystal embedding
• Implementation of LDA+DMFT with pseudo-potential-plane-wave method
• Anomalous Bloch oscillations in one dimensional parity-breaking periodic potentials
• Visualizing band selective enhancement of quasiparticle lifetime in a metallic ferromagnet
• Extremely large anomalous Hall conductivity and unusual axial diamagnetism in a quasi-1D Dirac material La${}_3$MgBi${}_5$
• Enhancement of On-Site Interactions of Tunnelling Ultracold Atoms in Optical Potentials using Radio-Frequency Dressing
• Higher-dimensional Wannier interpolation for the modern theory of the Dzyaloshinskii-Moriya interaction: Application to Co-based trilayers
• Low energy bands and transport properties of chromium arsenide
• Reliable methods for seamless stitching of tight-binding models based on maximally localized Wannier functions
• Intertwined non-trivial band topology and giant Rashba spin splitting
• Unified description of cuprate superconductors using four-band $d$-$p$ model
• Pressure-Driven Magneto-Topological Phase Transition in a magnetic Weyl semimetal
• Self-consistent electron lifetimes for electron-phonon scattering
• Dielectric and optical markers originating from quantum geometry
• A chemical bond-based machine learning model for dipole moment: Application to dielectric properties of liquid methanol and ethanol
• Possible Sliding Regimes in Twisted Bilayer WTe${}_2$
• Topological Circular Dichroism in Chiral Multifold Semimetals
• Distinct electridelike nature of infinite-layer nickelates and the resulting theoretical challenges to calculate their electronic structure
• Optical absorption measurement of spin Berry curvature and spin Chern marker
• Twisted bilayer BC${}_3$: Valley interlocked anisotropic flat bands
• Momentum-inversion symmetry breaking on the Fermi surface of magnetic topological insulators
• Predicting hot-electron free energies from ground-state data
• Band tail formation in mono and multilayered transition metal dichalcogenides: A detailed assessment and a quick-reference guide
• Spanning Fermi arcs in a two-dimensional magnet
• Chiralities of nodal points along high symmetry lines with screw rotation symmetry
• Oxygen magnetic polarization, nodes in spin density, and zigzag spin order in oxides
• Existence and computation of generalized Wannier functions for non-periodic systems in two dimensions and higher
• Magnetoelectric polarizability: A microscopic perspective
• Metal-Insulator and Magnetic Phase Diagram of Ca${}_2$RuO${}_4$ from Auxiliary Field Quantum Monte Carlo and Dynamical Mean Field Theory
• The origin of up-up-down-down magnetic order in Cu${}_2$GeO${}_4$
• Aspects of symmetry and topology in the charge density wave phase of 1T-TiSe2
• Nonsymmorphic symmetry protected node-line semimetal in the trigonal YH3
• Possible Superconductivity in Electron-doped Chromium Pnictide LaOCrAs
• Model-mapped RPA for determining the effective Coulomb interaction
• Time-reversal-breaking topological phases in antiferromagnetic Sr${}_2$FeOsO${}_6$ films
• Theoretical expectation of large Seebeck effect in PtAs${}_2$ and PtP${}_2$
• Considerable non-local electronic correlations in strongly doped Na${}_x$CoO${}_2$
• Correlation-induced corrections to the band structure of boron nitride: a wave-function-based approach
• An anomalous alloy: Y_x Si_{1-x}
• Plasmon-Phonon Hybridization in Doped Semiconductors from First Principles
• Linear scaling calculation of maximally-localized Wannier functions with atomic basis set
• First-principles methodology for studying magnetotransport in narrow-gap semiconductors: an application to Zirconium Pentatelluride ZrTe5
• Electronic redistribution around oxygen atoms in silicate melts by ab initio molecular dynamics simulation
• Maximally localized Wannier functions within the (L)APW+LO method
• Multipolar exchange interaction and complex order in insulating lanthanides
• Tunable electronic and magneto-optical properties of monolayer arsenene from GW approximation to large-scale tight-binding simulations
• Theory of local ${\mathbb{Z}}_2$ topological markers for finite and periodic two-dimensional systems
• Smart local orbitals for efficient calculations within density functional theory and beyond
• Nonlinear charge transport properties in chiral tellurium
• Hofstadter spectrum of Chern bands in twisted transition metal dichalcogenides
• Superconducting properties of doped blue phosphorene: Effects of non-adiabatic approach
• Pseudogap behaviour in Bi2212: Results of Generalized DMFT Approach
• The Iterated Projected Position Algorithm for Constructing Exponentially Localized Generalized Wannier Functions for Periodic and Non-Periodic Insulators in Two Dimensions and Higher
• Pair-Hopping Mechanism for Layered Superconductors
• Superconductivity with the enhanced upper critical field in the Pt-Doping CuRh2Se4 spinel
• Ta2NiSe5: a candidate topological excitonic insulator with multiple band inversions
• Corner Charge Fluctuation as an Observable for Quantum Geometry and Entanglement in Two-dimensional Insulators
• Optimized local modes for lattice dynamical applications
• Hot Electrons Regain Coherence in Semiconducting Nanowires
• Observation of a Hidden Hole-Like Band Approaching the Fermi Level in K-Doped Iron Selenide Superconductor
• First-Principles Demonstration of Non-adiabatic Thouless Pumping of Electrons in A Molecular System
• Studying the occupied and unoccupied electronic structure of LaCoO${}_3$ by using DFT+embedded DMFT method with the calculated value of $\text{U}$
• Unusual anisotropic magnetoresistance due to magnetization-dependent spin-orbit interactions
• Pressure-induced spin-state transition of iron in magnesiowüstite (Fe,Mg)O
• Optical bounds on many-electron localization
• Imaging the buried MgO/Ag interface: formation mechanism of the STM contrast
• Spin contribution to the inverse Faraday effect of non-magnetic metals
• Mechanism of charge transfer/disproportionation in LnCu3Fe4O12 (Ln: Lanthanides)
• Electron transport and scattering mechanisms in ferromagnetic monolayer Fe${}_3$GeTe${}_2$
• Finite-size effects of electron transport in PdCoO${}_2$
• Hydrogen bonding characterization in water and small molecules
• Intermolecular Coupling and Superconductivity in Chevrel Phase Compounds
• Methods for the construction of interacting many-body Hamiltonians with compact localized states in geometrically frustrated clusters
• Ferroelectricity induced by cooperative orbital ordering and Peierls instability
• Least momentum space frustration as a condition for "high $T_c$ sweet spot" in the iron-based superconductors
• Pairing Symmetry in Iron-Pnictide Superconductor KFe${}_2$As${}_2$
• Competing magnetic interactions in spin-1/2 square lattice: hidden order in Sr${}_2$VO${}_4$
• Band geometry from position-momentum duality at topological band crossings
• High-pressure lithium as an elemental topological semimetal
• Room-temperature van der Waals magnetoresistive memories with data writing by orbital current in the Weyl semimetal TaIrTe4
• Structure, phase stability, half-metallicity, and fully spin-polarized Weyl states in compound NaV2O4: a new example for topological spintronic material
• Enhanced quantum metric due to vacancies in graphene
• Quantum Geometry and the Hidden Scales in Materials
• A robust weak topological insulator in a bismuth halide Bi4Br2I2
• High-Throughput Condensed-Phase Hybrid Density Functional Theory for Large-Scale Finite-Gap Systems: The SeA Approach
• Quantum Geometric Oscillations in Two-Dimensional Flat-Band Solids
• Charge ordering as the driving mechanism for superconductivity in rare-earth nickel oxides
• Higher dimensional Wannier functions of multi-parameter Hamiltonians
• Localised Wannier orbital basis for the Mott insulators GaV4S8 and GaTa4Se8
• Berry Flux Diagonalization: Application to Electric Polarization
• Model Hamiltonian for strongly-correlated systems: Systematic, self-consistent, and unique construction
• Model-mapped random phase approximation to evaluate superconductivity in the fluctuation exchange approximation from first principles
• Possible counterintuitive enhancement of superconductivity in ladder-type cuprates by longitudinal compression
• Hybrid Halide Perovskites: Fundamental Theory and Materials Design
• Dynamical Mean Field Theory for Diatomic Molecules and the Exact Double Counting
• A self-consistent first-principles calculation scheme for correlated electron systems
• Hidden robust presence of a hole Fermi surface in a heavily electron doped iron based superconductor LaFe${}_2$As${}_2$
• Electronic theory for itinerant in-plane magnetic fluctuations in Na${}_x$CoO${}_2$
• Ferromagnetic phase of spinel compound MgV${}_2$O${}_4$ and its spintronics properties
• Microscopic origin of the excellent thermoelectric performance in n-doped SnSe
• Fast initialization of a high-fidelity quantum register using optical superlattices
• Activating magnetoelectric optical properties by twisting antiferromagnetic bilayers
• Nature of the Magnetic Interactions in Sr${}_3$NiIrO${}_6$
• Localization of generalized Wannier bases implies Chern triviality in non-periodic insulators
• Enhancing the formation of ionic defects to study the ice Ih/XI transition with molecular dynamics simulations
• Role of chemical disorder in tuning the Weyl points in vanadium doped Co${}_2$TiSn
• Thermodynamic electric quadrupole moments of nematic phases from first-principles calculation
• Itinerant magnetism of chromium under pressure: a DFT+DMFT study
• Designing ferromagnetism in vanadium-oxide based superlattices
• Electronic correlations in dense iron: from moderate pressure to Earth's core conditions
• The structure of electronic polarization and its strain dependence
• Electronic structures and multi-orbital models of La${}_3$Ni${}_2$O${}_7$ thin films at ambient pressure
• Co-existence of Topological Non-trivial and Spin Gapless Semiconducting Behavior in MnPO${}_4$: A Composite Quantum Compound
• Frustrated charge density wave and quasi-long-range bond-orientational order in the magnetic kagome FeGe
• Insulator-to-Metal Transition and Isotropic Gigantic Magnetoresistance in Layered Magnetic Semiconductors
• Charge-spin-orbital Fluctuations in Mixed Valence Spinels: Comparative Study of AlV2O4 and LiV2O4
• Plasmonic Quantum Dots in Twisted Bilayer Graphene
• Excitonic Instabilities and Insulating States in Bilayer Graphene
• The Three-Dimensional Electronic Structure of LiFeAs: Strong-coupling Superconductivity and Topology in the Iron Pnictides
• Efficient anisotropic Migdal-Eliashberg calculations with the Intermediate Representation basis and Wannier interpolation
• Quantum Metric Nonlinear Spin-Orbit Torque Enhanced by Topological Bands
• Quantum metric dependent anomalous velocity in systems subject to complex electric fields
• A first principles investigation of cubic BaRuO${}_3$: A Hund's metal
• Resource estimations for the Hamiltonian simulation in correlated electron materials
• Electronic structure in a rare-earth based nodal-line semimetal candidate PrSbTe
• Ab initio calculation of Hubbard parameters for Rydberg-dressed atoms in an one-dimensional optical lattice
• Quantum Valley and Sub-valley Hall Effect in the Large Angle Twisted Bilayer Graphene
• Ab initio electron-defect interactions using Wannier functions
• Hybridization and spin-orbit coupling effects in quasi-one-dimensional spin-1/2 magnet Ba3Cu3Sc4O12
• Magnetic hourglass fermions: from exhaustive symmetry conditions to high-throughput materials predictions
• Interplay between breathing-mode distortions and magnetic order in rare-earth nickelates from $ab$ $initio$ magnetic models
• Spin-orbit Hamiltonian for organic crystals from first principles electronic structure and Wannier functions
• Unconventional Surface State Pairs in a High-Symmetry Lattice with Anti-ferromagnetic Band-folding
• Wannier Topology and Quadrupole Moments for a generalized Benalcazar-Bernevig-Hughes Model
• Fully {\it ab-initio} electronic structure of Ca${}_2$RuO${}_4$
• Fingerprints of spin-current physics on magnetoelectric response in the spin-$1/2$ magnet Ba${}_2$CuGe${}_2$O${}_7$
• Novel magnetic topological insulator FeBi${}_2$Te${}_4$ with controllable topological quantum phase
• Quantum geometrical properties of topological materials
• Scaling of the Integrated Quantum Metric in Disordered Topological Phases
• Non-adiabatic extension of the Zak phase and charge pumping in the Rice--Mele model
• Charge transfer and metallicity in LaNiO${}_3$/LaMnO${}_3$ superlattices
• Detecting the spread of valence band Wannier functions by optical sum rules
• First-principles method justifying the Dieke diagram and beyond
• First principles study of topological phase in chains of $3d$ transition metals
• Variation of carrier density in semimetals via short-range correlation: A case study with nickelate NdNiO${}_2$
• Population Analysis with Wannier Orbitals
• Field-tunable Weyl points and large anomalous Hall effects in degenerate magnetic semiconductor EuMg${}_2$Bi${}_2$
• Material-dependent screening of Coulomb interaction in single-layer cuprates
• Unified First-Principles Study of the Anomalous Hall Effect Based on Exact Muffin-Tin Orbitals
• Band gap formation in commensurate twisted bilayer graphene/hBN moiré lattices
• Symmetric Wannier states and tight-binding model for quantum spin Hall bands in AB-stacked MoTe${}_2$/WSe${}_2$
• Excitation and Relaxation of Nonthermal Electron Energy Distributions in Metals with Application to Gold
• Models of Strong Interaction in Flat-Band Graphene Nanoribbons: Magnetic Quantum Crystals
• Quantum Computation for Predicting Electron and Phonon Properties of Solids
• Separate-path electron and hole transport across pi-stacked ferroelectrics for photovoltaic applications
• Nanoskyrmion engineering with $sp$-electron materials: Sn monolayer on SiC(0001) surface
• Machine Learning Inference of Molecular Dipole Moment in Liquid Water
• Tuning orbital-selective phase transitions in a two-dimensional Hund's correlated system
• Wannier functions using a discrete variable representation for optical lattices
• Phase transitions and spin-state of iron in FeO at the conditions of Earth's deep interior
• Optimally localized Wannier functions for quasi one-dimensional nonperiodic insulators
• First principle calculations of conductance within plane wave basis set via nonorthogonal Wannier-type atomic orbitals
• Bosonic fractional quantum Hall conductance in shaken honeycomb optical lattices without flat bands
• First-principles study of LaOPbBiS${}_3$ and its analogous compounds as thermoelectric materials
• A linear combination of atomic orbitals (LCAO) model for deterministically placed acceptor arrays in silicon
• Large Fermi-arc and robust Weyl semimetal phase in Ag${}_2$S
• Topological transitions by magnetization rotation in kagome monolayers of ferromagnetic Weyl semimetal Co-based shandite
• Optical properties of LaNiO3 films tuned from compressive to tensile strain
• 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
• Green function theory of orbital magnetic moment of interacting electrons in solids
• Interface tool from Wannier90 to RESPACK: wan2respack
• Quantum geometric bounds for observables: Linear responses, Drude weight, and orbital magnetization
• Electrical tuning of the magnetic properties of 2D magnets: the case of ${\mathrm{Cr}}_2{\mathrm{Ge}}_2{\mathrm{Te}}_6$
• Vertical Heterostructures between Transition-Metal Dichalcogenides -- A Theoretical Analysis of the NbS${}_2$/WSe${}_2$ junction
• First-principles Hubbard parameters with automated and reproducible workflows
• Higher-order topological superconductivity in a topological metal 1T${}^{\prime }$-MoTe${}_2$
• Superconductivity and a van Hove singularity confined to the surface of a topological semimetal
• Dispersive dark excitons in van der Waals ferromagnet CrI3
• Scaling of intrinsic domain wall magneto-resistance with confinement in electromigrated nanocontacts
• First-principles study of an organometallic S=1/2 kagome compound
• $\text{Ab initio}$ dynamical mean-field theory with natural orbitals renormalization group impurity solver: Formalism and applications
• Reciprocal space study of Heisenberg exchange interactions in ferromagnetic metals
• Thermoelectric performance of materials with Cu$C{h}_4$ ($Ch=$ S, Se) tetrahedra: Similarities and differences among their low-dimensional electronic structure from first principles
• Numerical construction of Wannier functions through homotopy
• Tight-binding approach to understand photoelectron intensity from graphene for circularly polarized light
• Simple and efficient way of speeding up transmission calculations with $k$-point sampling
• Modeling of complex oxide materials from the first principles: systematic applications to vanadates RVO3 with distorted perovskite structure
• Unraveling the unusually high electrical conductivity of the delafossite metal PdCoO${}_2$
• First-principles method of propagation of tightly bound excitons: exciton band structure of LiF and verification with inelastic x-ray scattering
• ${\sigma }_h$ symmetry and electron-phonon interaction in two-dimensional crystalline systems
• Energy density as a probe of band representations in photonic crystals
• A diagnosis of explicit symmetry breaking in the tight-binding constructions for symmetry-protected topological systems
• Interaction Effects on Wannier Functions for Bosons in Optical Lattice
• Polaron spectra and edge singularities for correlated flat bands
• Fermi surface, pressure-induced antiferromagnetic order, and superconductivity in FeSe
• Quasi-One-Dimensional Higher-Order Topological Insulators
• Analysis of charge states in the mixed valent ionic insulator AgO
• Topological Dirac Semimetal Phase in Bismuth Based Anode Materials for Sodium-Ion Batteries
• Charge order and Mott insulating ground states in small-angle twisted bilayer graphene
• Topological Nontrivial Phase in Hexagonal Antiperovskites A3BiB (A=Ba,Sr; B=P,N)
• Effects of Structural Distortions on the Electronic Structure of T-type Transition Metal Dichalcogenides
• Effect of electron correlations on spin excitation bandwidth in Ba${}_{0.75}$K${}_{0.25}$Fe${}_2$As${}_2$ as seen via time-of-flight inelastic neutron scattering
• Stripe order and magnetic anisotropy in the $S=1$ antiferromagnet BaMoP${}_2$O${}_8$
• Pressure Effect on Band Inversion in AECd2As2
• Exact Exchange with Range-separated Algorithm for Thermodynamic Limit of Periodic Hartree-Fock Theory
• Fully filling-controlled pyrochlore ruthenates: emergent ferromagnetic-metal state and geometrical Hall effect
• Strain-Induced Charge Density Waves with Emergent Topological States in Monolayer NbSe2
• A Local Quantum Phase Transition in YFe${}_2$Al${}_{10}$
• First-principles study on the electrical resistivity in zirconium dichalcogenides with multi-valley bands: mode-resolved analysis of electron-phonon scattering
• The evolution of Weyl nodes in Ni doped thallium niobate pyrochlore Tl${}_{2-x}$Ni${}_x$Nb${}_2$O${}_7$
• Diagrammatic quantum Monte Carlo toward the calculation of transport properties in disordered semiconductors
• Relativistic response and novel spin-charge plasmon at the Tl/Si(111) surface
• $GW$+EDMFT investigation of Pr${}_{1-x}$Sr${}_x$NiO${}_2$ under pressure
• Area-law entanglement from quantum geometry
• Automatic, high-order, and adaptive algorithms for Brillouin zone integration
• Origin of "hot-spots" in the pseudogap regime of Nd(1.85)Ce(0.15)CuO(4): LDA+DMFT+Sigma_k study
• Orbital minimization method with ${\ell }^1$ regularization
• An effective spin model on the honeycomb lattice for the description of magnetic properties in two-dimensional Fe${}_3$GeTe${}_2$
• Ab initio calculation for electronic structure and optical property of tungsten carbide in a TiCN-based cermet for solar thermal applications
• Giant anisotropic band flattening in twisted $\Gamma$ valley semiconductor bilayers
• Optimally Localized Wannier Functions for 2D Chern Insulators
• On the cuprates' universal waterfall feature: evidence of a momentum-driven crossover
• Realizing multiband states with ultracold dipolar quantum simulators
• Quantum computing topological invariants of two-dimensional quantum matter
• In-plane electric polarization of bilayer graphene nanoribbons by interlayer bias voltage
• Electric field induced second-order anomalous Hall transport in unconventional Rashba systems
• Theoretical study of the crystal structure of the bilayer nickel oxychloride Sr${}_3$Ni${}_2$O${}_5$Cl${}_2$ and analysis of possible unconventional superconductivity
• Electronic Structure Calculations with LDA+DMFT
• Ab-initio analysis of plasmon dispersion in sodium under pressure
• Topological invariants of eigenvalue intersections and decrease of Wannier functions in graphene
• First-principles band structure and FLEX approach to the pressure effect on $T_c$ of the cuprate superconductors
• Understanding the large shift photocurrent of WS${}_2$ nanotubes: A comparative analysis with monolayers
• Evidence for electronic signature of magnetic transition in topological magnet HoSbTe
• LaVO${}_3$: a true Kugel-Khomskii system
• Electric and magnetic fields tuned spin-polarized topological phases in two-dimensional ferromagnetic MnBi${}_4$Te${}_7$
• Fate of the Superconducting Ground State on the Moyal Plane
• Magnetic structures and electronic properties of cubic-pyrochlore ruthenates from first principles
• Impact of chemical disorder on magnetic exchange interactions in L1${}_0$-FeNi (tetrataenite)
• Direct Visualization and Manipulation of Tunable Quantum Well State in Semiconducting Nb2SiTe4
• Spread balanced Wannier functions: Robust and automatable orbital localization
• Self-consistent Single-band Approximation for Interacting Boson Systems
• Discrete Approximation of Topologically Protected Modes in Magneto-Optical Media
• Ramping fermions in optical lattices across a Feshbach resonance
• Effect of C-face 4H-SiC(0001) deposition on thermopower of single and multilayer graphene in AA, AB and ABC stacking
• Evolution of the Fermi surface of arsenic through the rhombohedral to simple-cubic phase transition: a Wannier interpolation study
• Nonadiabatic wavepacket dynamics: k-space formulation
• Insulating Half-Heusler TmPdSb with Unusual Band Order and Metallic Surface States
• Effective interaction for vanadium oxyhydrides Sr${}_{n+1}$V${}_n$O${}_{2n+1}$H${}_n$ ($n=1$ and $n\to \infty$): A constrained-RPA study
• Dome structure in pressure dependence of superconducting transition temperature for HgBa${}_2$Ca${}_2$Cu${}_3$O${}_8$ -- Studies by $ab$ $initio$ low-energy effective Hamiltonian
• Ab initio many-body photoemission theory of transverse energy distribution of photoelectrons: PbTe(111) as a case study with experimental comparisons
• Boson Slave Solver (BoSS) v1.1
• Mapping the Current-Current Correlation Function Near a Quantum Critical Point
• Electron correlation effects in diamond: a wave-function quantum chemistry study of the quasiparticle band structure
• Multipeak Negative Differential Resistance from Interplay between Nonlinear Stark Effect and Double-Branch Current Flow
• Generalized Wannier Functions
• Interplay of Physically Different Properties Leading to Challenges in Separating Lanthanide Cations -- an Ab Initio Molecular Dynamics and Experimental Study
• Topological pumping induced by spatiotemporal modulation of interaction
• Strong charge and spin fluctuations in La${}_2$O${}_3$Fe${}_2$Se${}_2$
• Interfacial-state coupling induced topological phase transitions in SnTe (110) thin film
• Bulk Superconductivity in the Dirac Semimetal TlSb
• Symmetry-adapted closest Wannier modeling based on complete multipole basis set
• Theoretical study on the correlation between the spin fluctuation and $T_c$ in the isovalent-doped 1111 iron-based superconductors
• Multi-type Dirac fermions protected by orthogonal glide symmetries in a noncentrosymmetric system
• Efficient O($N$) divide-conquer method with localized natural orbitals
• Wannier Diagram and Brown-Zak Fermions of Graphene on Hexagonal Boron-Nitride
• Band Structure and Fermi Surface Nesting in $LaS{b}_2$
• The LDA+DMFT route to identify good thermoelectrics
• Wave-function-based approach to quasiparticle bands: new insight into the electronic structure of c-ZnS
• Switchable in-plane anomalous Hall effect by magnetization orientation in monolayer ${\mathrm{Mn}}_3{\mathrm{Si}}_2{\mathrm{Te}}_6$
• Unprotected edge modes in quantum spin Hall insulator candidate materials
• Giant Crystal Hall Effect in Collinear Antiferromagnetic $\gamma$-FeMn
• Three-orbital study on the orbital distillation effect in the high Tc cuprates
• Calculation of electron density of periodic systems using non-orthogonal localised orbitals
• Conductance fingerprints of non-collinear magnetic states in single atom contacts: a first-principles Wannier functions study
• Quantum-metric-induced giant and reversible nonreciprocal transport phenomena in chiral loop-current phases of kagome metals
• Giant coercivity and enhanced intrinsic anomalous Hall effect at vanishing magnetization in a compensated kagome ferrimagnet
• Generalized Wannier functions: a comparison of molecular electric dipole polarizabilities
• Influence of rotational instability on the polarization structure of SrTiO3
• Calculation of screened Coulomb interaction parameters for the charge-disproportionated insulator CaFeO${}_3$
• Nonperturbative self-consistent electron-phonon spectral functions and transport
• Intertwined charge, spin, and pairing orders in doped iron ladders
• Theoretical study on hot-carrier generation, transport and injection in TiN/TiO${}_2$ junction
• Electronic structure of fullerene nanoribbons
• Novel $J_{\mathrm{eff}}$=3/2 Metallic Phase and Unconventional Superconductivity in GaTa${}_4$Se${}_8$
• Microscopic theory of a superconducting gap in the quasi-one-dimensional organic conductor (TMTSF)${}_2$ClO${}_4$: Model derivation and two-particle self-consistent analysis
• Anomalous Crystal Shapes of Topological Crystalline Insulators
• Type-II Dirac line node in strained Na3N
• Shift photoconductivity in the Haldane model
• Universally optimizable strategy for magnetic gaps towards high-temperature quantum anomalous Hall states via magnetic-insulator/topological-insulator building-blocks
• Electronic correlations in vanadium chalcogenides: BaVSe3 versus BaVS3
• BerryEasy: A GPU enabled python package for diagnosis of nth-order and spin-resolved topology in the presence of fields and effects
• Exciton Shift Currents: DC Conduction with Sub-bandgap Photo Excitations
• Flat bands and magnetism in $\mathbf{F}{\mathbf{e}}_4\mathbf{GeT}{\mathbf{e}}_2$ and $\mathbf{F}{\mathbf{e}}_5\mathbf{GeT}{\mathbf{e}}_2$ due to bipartite crystal lattices
• A fully ab initio approach to inelastic atom-surface scattering
• MXene Fe2C as a promising candidate for the 2D XY ferromagnet
• Emergent flat band lattices in spatially periodic magnetic fields
• On the effective Dirac equation for ultracold atoms in optical lattices: role of the localization properties of the Wannier functions
• Quantum geometric origin of the Meissner effect and superfluid weight marker
• Materials discovery acceleration by using condition generative methodology
• Searching for Large-gap Quantum Spin Hall Insulators: Boron-Nitride/(Pb, Sn)/α-Al2O3 Sandwich Structures
• Nonlinear and nonreciprocal transport effects in untwinned thin films of ferromagnetic Weyl metal SrRuO${}_3$
• Superconductivity in a Topological Lattice Model with Strong Repulsion
• First-principles molecular transport calculation for the benzenedithiolate molecule
• One-dimensional s-p superlattice
• Orbital magnetization senses the topological phase transition in a spin-orbit coupled $\alpha$-$T_3$ system
• Paramagnon dispersion and damping in doped Na${}_x$Ca${}_{2-x}$CuO${}_2$Cl${}_2$
• Symmetry-driven anisotropic coupling effect in antiferromagnetic topological insulator: Mechanism for high-Chern-number quantum anomalous Hall state
• Generation of Pure Spin Current with Insulating Antiferromagnetic Materials
• London dispersion forces without density distortion: a path to first principles inclusion in density functional theory
• Topological insulator on honeycomb lattices and ribbons without inversion symmetry
• Automated construction of maximally localized Wannier functions for bands with nontrivial topology
• Prediction of $\mathrm{TiRhAs}$ as a Dirac Nodal Line Semimetal via First-Principles Calculations
• Spin-Phonon coupling parameters from maximally localized Wannier functions and first principles electronic structure: the case of durene single crystal
• Compact Wannier Functions in One Dimension
• Information geometry of quantum critical submanifolds: relevant, marginal and irrelevant operators
• Wannier-based implementation of the coherent potential approximation with applications to Fe-based transition-metal alloys
• Unconventional topological phase transition from semimetal to insulator in SnBi2Te4: Role of anomalous thermal expansion
• Electric polarization and magnetization in metals
• Realizing robust large-gap quantum spin Hall state in 2D HgTe monolayer on insulating substrate
• Quantum spin Hall effect in two-dimensional transition-metal chalcogenides
• MoP${}_3$SiO${}_{11}$: a $4d^3$ honeycomb antiferromagnet with disconnected octahedra
• Symmetric Helmholtz Fermi-surface harmonics for an optimal representation of anisotropic quantities on the Fermi surface: Application to the electron-phonon problem
• Structural, electronic and topological properties of 3D TmBi compound
• Supercell Wannier functions and a faithful low-energy model for Bernal bilayer graphene
• Ab-initio calculation of the Hubbard $U$ and Hund exchange $J$ in local moment magnets: The case of Mn-based full Heusler compounds
• Large-gap quantum anomalous Hall states induced by functionalizing buckled Bi-III monolayer/Al${}_2$O${}_3$
• First-Principles Design of Halide-Reduced Electrides: Magnetism and Topological Phases
• Ab initio analysis of the topological phase diagram of the Haldane model
• Intertwined Space-Time Symmetry, Orbital Magnetism and Dynamical Berry Curvature in a Circularly Shaken Optical Lattice
• 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
• Kanamori-Moiré-Hubbard model for transition metal dichalcogenide homobilayers
• New memory devices based on the proton transfer process
• Electron-phonon coupling and superconductivity in LiB${}_{1+x}$C${}_{1-x}$
• Altermagnetic Weyl node-network semimetals protected by spin symmetry
• Geometrical Nonlinear Hall Effect Induced by Lorentz Force
• Nonreciprocal charge transport in polar Dirac metals with tunable spin-valley coupling
• Unexpected changes in the band structure within AFM1 state of CeBi
• Electronic structure, magnetic properties and pairing tendencies of the copper-based honeycomb lattice Na${}_2$Cu${}_2$TeO${}_6$
• Orbital-selective correlations and renormalized electronic structure in LiFeAs
• Choosing Tight-Binding Models for Accurate Optoelectronic Responses
• Low-energy optical absorption in correlated insulators: Projected sum rules and the role of quantum geometry
• Metal-insulator-like transition, superconducting dome and topological electronic structure in Ga-doped Re${}_3$Ge${}_7$
• Quantum geometry and $X$-wave magnets with $X=p,d,f,g,i$
• Comparative study of electron and hole doped High-Tc compounds in pseudogap regime: LDA+DMFT+Sk approach
• Geometric bound on structure factor
• Anomalous Hall signatures of nonsymmorphic nodal lines in doped chromium chalcospinel CuCr${}_2$Se${}_4$
• Wannier interpolation of one-particle Green's functions from coupled-cluster singles and doubles (CCSD)
• Strongly correlated ladders in K-doped $p$-terphenyl crystals
• A minimal, "hydrogen atom" version of an inversion-breaking Weyl semimetal
• BinPo: An open-source code to compute the band structure of two-dimensional electron systems
• Wannier-function-based constrained DFT with nonorthogonality-correcting Pulay forces in application to the reorganization effects in graphene-adsorbed pentacene
• Multiscale model of electronic behavior and localization in stretched dry DNA
• Construction of Localized Basis for Dynamical Mean Field Theory
• Comparative study of the compensated semi-metals LaBi and LuBi : A first-principles approach
• Monte Carlo study of cuprate superconductors in a four-band $d$-$p$ model: Role of orbital degrees of freedom
• Localised Wannier functions in metallic systems
• Unveiling the interplay of magnetic order and electronic band structure on the evolution of anomalous Hall effect in MnPtGa single crystal
• Distinguishing trivial and topological quadrupolar insulators by Wannier-Stark ladders
• Acid Base Chemistry of Short Hydrogen Bonds: A Tale of Schrödinger's Cat in Glutamine-Derived Crystals
• Localization anisotropy and complex geometry in two-dimensional insulators
• Microscopic origin of pressure-induced isosymmetric transitions in fluoromanganate cryolites
• Topological transition in Pb1-xSnxSe using Meta-GGA
• First principle prediction of structural distortions in the cuprates and their impact on the electronic structure
• Tuning the Intrinsic Spin Hall Effect by Charge Density Wave Order in Topological Kagome Metals
• Valley-dependent electronic properties in two-dimensional altermagnetic iron-based transition metal chalcogenides
• Ab initio GW calculation for organic compounds (TMTSF)2PF6
• Seebeck Effect of Dirac Electrons in Organic Conductors under Hydrostatic Pressure Using a Tight-Binding Model Derived from First Principles
• Quantifying the stability of the anion ordering in SrVO${}_2$H
• Mapping a fractional quantum Hall state to a fractional Chern insulator
• Flat bands in condensed-matter systems -- perspective for magnetism and superconductivity
• Quantum simulation of extended electron-phonon coupling models in a hybrid Rydberg atom setup
• Probe Ferroelectricity by X-ray Absorption Spectroscopy in Molecular Crystal
• Effect of on-site Coulomb repulsion on ferromagnetic fluctuations in heavily over-doped cuprates
• Cascade donor-acceptor organic ferroelectric layers, between graphene sheets, for solar cell applications
• DFT+DMFT with natural atomic orbital projectors
• Construction of low-energy symmetric Hamiltonians and Hubbard parameters for twisted multilayer systems using ab-initio input
• Effective lattice Hamiltonian for monolayer tin disulphide: tailoring electronic structure with electric and magnetic fields
• Spin-dependent interactions in orbital-density-dependent functionals: non-collinear Koopmans spectral functionals
• Localization Trajectory and Chern-Simons axion coupling for Bilayer Quantum Anomalous Hall Systems
• Engineering flux-controlled flat bands and topological states in a Stagome lattice
• Designing Xenes with Two-Dimensional Triangular Lattice
• Transferability of self-energy correction in tight-binding basis constructed from first principles
• Truly local topological dynamics of driven defects in Chern insulator
• Chiral phononic and electronic edge modes of EuPtSi
• Understanding the re-entrant superconducting phase diagram of an iron-pnictide Ca${}_4$Al${}_2$O${}_6$Fe${}_2$(As${}_{1-x}$P${}_x$)${}_2$
• SrPd, a candidate material with extremely large magnetoresistance
• Linear magnetoresistance with a universal energy scale in a strong-coupling superconductor
• Data analysis of $ab$ $initio$ effective Hamiltonians in iron-based superconductors $\unicode{x2014}$ Construction of predictors for superconducting critical temperature
• Shubnikov-de Haas and de Haas-van Alphen oscillations in topological semimetal CaAl4
• An effective model for the electronic and optical properties of stanene
• Unconventional superconductivity originating from disconnected Fermi surfaces in the iron-based compound
• Topological Nature of Orbital Chern Insulators
• Vacancy-induced tunable Kondo effect in twisted bilayer graphene
• Direct observation of distinct minibands in moiré superlattices
• Complex Fermiology and Electronic Structure of Antiferromagnet EuSnP
• Pressure-Induced Structural and Dielectric Changes in Liquid Water at Room Temperature
• Observation of momentum-dependent charge density wave gap in a layered antiferromagnet GdTe3
• Bilayer honeycomb lattice with ultracold atoms: Multiple Fermi surfaces and incommensurate spin density wave instability
• Possible signature of broken symmetry state near the quantum critical point in P doped BaFe${}_2$As${}_2$: A Raman spectroscopy study
• Localization renormalization and quantum Hall systems
• Quaternary borocarbides: a testbed for DFT for superconductors
• Impact of Ferroelectric Distortion on Thermopower in BaTiO3
• Polarization textures in crystal supercells with topological bands
• Giant Enhancement of Superconductivity in Zr Point Contacts
• Peculiar magnetic and magneto-transport properties in a non-centrosymmetric self-intercalated van der Waals ferromagnet Cr5Te8
• Universal excitonic superexchange in spin-orbit-coupled Mott insulators
• Subspace-Based Local Compilation of Variational Quantum Circuits for Large-Scale Quantum Many-Body Simulation
• Robust Coulomb Gap and Varied-temperature Study of Epitaxial 1T'-WSe${}_2$ Monolayers
• Unique Dirac and Triple point fermiology in simple transition metals and their binary alloys
• Interlayer couplings in cuprates: structural origins, analytical forms, and structural estimators
• Hidden spin-orbital hexagonal ordering induced by strong correlations in LiVS${}_2$
• Quantum geometric bounds in spinful systems with trivial band topology
• Enhancing the Hyperpolarizability of Crystals with Quantum Geometry
• On the Consistency of Compressed Modes for Variational Problems
• Topotactical Hydrogen Induced Single-Band $d$-wave Superconductivity in La${}_2$NiO${}_4$
• Current-induced spin and orbital polarization in the ferroelectric Rashba semiconductor GeTe
• Dynamical Heterogeneity in Supercooled Water and its Spectroscopic Fingerprints
• Exciton Berryology
• Overlaying optical lattices for simulation of complex frustrated antiferromagnets
• Physical properties and first-principles calculations of an altermagnet candidate Cs${}_{1-\delta }$V${}_2$Te${}_2$O
• Discovery and Synthesis of a Family of Boride Altermagnets
• Topologically nontrivial and trivial flat bands via weak and strong interlayer coupling in twisted bilayer honeycomb optical lattices for ultracold atoms
• Facilitating field-free perpendicular magnetization switching with a Berry curvature dipole in a Weyl semimetal
• Mirror Chern numbers in the hybrid Wannier representation
• Efficient construction of maximally localized photonic Wannier functions: locality criterion and initial conditions
• Role of Inorganic Cations in the Excitonic Properties of Lead Halide Perovskites
• Inversion and Tunability of Van Hove Singularities in $A$V${}_3$Sb${}_5$ ($A$ = K, Rb, and Cs) kagome metals
• Linear-in-Frequency Optical Conductivity over a broad range in the three-dimensional Dirac semimetal candidate Ir${}_2$In${}_8$Se
• Characterization of two-dimensional fermionic insulating states
• Topological Descendants of Multicritical EuTl2
• Quantum geometry of correlated many-body states
• Position Representation of Effective Electron-Electron Interactions in Solids
• Electronic structure of heavy fermion system CePt2In7 from angle-resolved photoemission spectroscopy
• Driving force for martensitic transformation in Ni${}_2$Mn${}_{1+x}$Sn${}_{1-x}$
• Ferroelectric $\pi$-stacks of molecules with the energy gaps in the sunlight range
• Dynamics of photo-induced ferromagnetism in oxides with orbital degeneracy
• Magnetic properties of moiré quantum dot arrays
• Competing magnetic fluctuations and orders in a multiorbital model of doped SrCo${}_2$As${}_2$
• One-step approach to ARPES from strongly correlated solids: a Mott-Hubbard system
• Anomalously high supercurrent density in a two-dimensional topological material
• Dissecting van der Waals interactions with Density Functional Theory -- Wannier-basis approach
• Band crossings in honeycomb-layered transition metal compounds
• Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles
• Layered Topological Antiferromagnetic Metal at Room Temperature -- YbMn${}_2$Ge${}_2$
• Field-free perpendicular magnetization switching by altermagnet with collinear spin current
• Realization of Z${}_2$ Topological Metal in Single-Crystalline Nickel Deficient NiV${}_2$Se${}_4$
• Dirac fermions in the altermagnet Ce4Sb3
• Electronic structure and correlations of vitamin B12 studied within the Haldane-Anderson impurity model
• Unremovable linked nodal structures protected by crystalline symmetries in stacked bilayer graphene with Kekulé texture
• Anomalous magnetic exchange in a dimerized quantum-magnet composed of unlike spin species
• Universality of Abelian and non-Abelian Wannier functions in one dimension
• Design and Predict Tetragonal van der Waals Layered Quantum Materials of MPd${}_5$I${}_2$ (M=Ga, In and 3$d$ Transition Metals)
• Correcting Delocalization Error in Materials with Localized Orbitals and Linear-Response Screening
• Dirac state switching in transition metal diarsenides
• Recursive approach to study transport properties of atomic wire
• First-Principles study of an S = 1 quasi-1D quantum molecular magnetic material
• Geometric semimetals and their simulation in synthetic matter
• Effects of the Hubbard interaction on the quantum metric
• Chemical physics of superconductivity in layered yttrium carbide halides from first principles
• Family of Aperiodic Tilings with Tunable Quantum Geometric Tensor
• Band structures under non-Hermitian periodic potentials: Connecting nearly-free and bi-orthogonal tight-binding models
• Charge Orders in Fully Intercalated Bilayer TaSe${}_2$: Dependence on Interlayer Stacking and Intercalation Sites
• Possible Realization of Kitaev Spin Liquids in van der Waals Heterostructures of $\alpha$-RuCl${}_3$ and Cr$X_3$ ($X$=Cl and I)
• From quantum geometry to non-linear optics and gerbes: Recent advances in topological band theory
• Semiconducting Electronic Structure of the Ferromagnetic Spinel $\mathbf{Hg}{\mathbf{Cr}}_2{\mathbf{Se}}_4$ Revealed by Soft-X-Ray Angle-Resolved Photoemission Spectroscopy
• Quantum geometrical effects in non-Hermitian systems
• Cumulants associated with geometric phases
• Symmetry-based classification of exact flat bands in single and bilayer moiré systems
• Projective Quasiparticle Interference of a Single Scatterer to Analyze the Electronic Band Structure of ZrSiS
• Electronic signatures of successive itinerant, magnetic transitions in hexagonal La2Ni7
• Non-degenerate valleys in the half-metallic ferromagnet Fe/WS${}_2$
• Real-space study of the optical absorption in alternative phases of silicon
• Universal properties of boundary and interface charges in multichannel one-dimensional continuum models
• Local random phase approximation with projected oscillator orbitals
• Trigonal warping effects on optical properties of anomalous Hall materials
• Accuracy control in ultra-large-scale electronic structure calculation
• Magnetic interactions and excitations in SrMnSb${}_2$
• All electron GW with linearized augmented plane waves for metals and semiconductors
• Universal Chemical Formula Dependence of $Ab$ $Initio$ Low-Energy Effective Hamiltonian in Single-Layer Carrier Doped Cuprate Superconductors -- Study by Hierarchical Dependence Extraction Algorithm
• 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
• Numerical Study of Disorder on the Orbital Magnetization in Two Dimensions
• Discrete Quantum Geometry and Intrinsic Spin Hall Effect
• Robust Wannierization including magnetization and spin-orbit coupling via projectability disentanglement
• Contacts for organic switches with carbon-nanotube leads
• Quasi-one-dimensional Spin Dynamics in a Molecular Spin Liquid System
• Photonic Chern insulators from two-dimensional atomic lattices interacting with a single surface plasmon polariton
• Anisotropic Penetration Depths of Corner States in a Higher-Order Topological Insulator
• Correlation stabilized ferromagnetic MnRuAs with distorted kagome lattice
• Chirality-tunable non-linear Hall effect
• A topological Hund nodal line antiferromagnet
• Stacking-Dependent Van Hove Singularity Shifts in Three-Dimensional Charge Density Waves of Kagome Metals AV${}_3$Sb${}_5$ (A = K, Rb, Cs)
• Quantum-geometric dipole: a topological boost to flavor ferromagnetism in flat bands
• Wannier Functions Dually Localized in Space and Energy
• Material Optimization of Potential High-$T_{\text{c}}$ Superconducting Single-layer Cuprates
• Quantum covariant derivative
• Construction of Maximally Localized Wannier Functions
• Quantum metric non-linear Hall effect in an antiferromagnetic topological insulator thin-film EuSn2As2
• A spin pump characterized by entanglement Chern numbers
• Giant Nonlinear Hall Effect in Twisted Bilayer WTe2
• Construction of optimized tight-binding models using \textit{ab initio} Hamiltonian: Application to monolayer $2H$-transition metal dichalcogenides
• Real-Space Switching of Local Moments Driven by Quantum Geometry in Correlated Graphene Heterostructures
• Electronic Transport and Fermi Surface Topology of Zintl Phase Compound SrZn2Ge2
• Quantized frequency-domain polarization of driven phases of matter
• Flat Band Generation through Interlayer Geometric Frustration in Intercalated Transition Metal Dichalcogenides
• Electronic band structure from quasiparticle interference and Landau quantization in WTe${}_2$
• Observation of unexpected band splitting and magnetically-induced band structure reconstruction in TbTi${}_3$Bi${}_4$
• Topological phase transition from periodic edge states in moiré superlattices
• Surface Reconstructions in Thin-Films of Magnetic Topological Insulator MnBi${}_2$Te${}_4$
• Operator Formalism for Noncollinear Functionals in Multicollinear Approach
• Phonon-induced renormalization of exchange interactions in metallic two-dimensional magnets
• Theoretical study on the possibility of high $T_c$ s$\pm$-wave superconductivity in the heavily hole-doped infinite layer nickelates
• Tuning spin currents in collinear antiferromagnets and altermagnets
• Magnetic, transport and topological properties of Co-based shandite thin films
• Superconductivity, valence-skipping and topological crystalline metal in AgSnSe${}_2$
• Self-energy corrected tight binding parameters for few p-block semiconductors in the hybridized atomic orbital basis constructed from first principles
• Real space quantum metric of solids
• Strain-Enabled Giant Second-Order Susceptibility in Monolayer WSe${}_2$
• Quantified Degeneracy, Entropy and Metal-Insulator Transition in Complex Transition-Metal Oxides
• Giant non-reciprocal band structure effect in a multiferroic material
• Local intermolecular structure, hydrogen bonding and related dynamics in the liquid cis/trans N-methylformamide mixture: A density functional theory based Born-Oppenheimer molecular dynamics study
• Topology in the space-time scaling limit of quantum dynamics
• Genuine topological Anderson insulator from impurity induced chirality reversal
• Determination of superexchange interactions for the CuO${}_2$ chains in LiCu${}_2$O${}_2$
• SCDM-k: Localized orbitals for solids via selected columns of the density matrix
• Electronic Structure of a Nodal Line Semimetal Candidate TbSbTe
• Orbital Hall Conductivity in a Graphene/Haldane and Haldane/Haldane Bilayers
• Determination of the Mott insulating transition by the multi-reference density functional theory
• MoireStudio: A Universal Twisted Electronic Structure Calculation Package
• Disentangling Orbital Magnetic Susceptibility with Wannier Functions
• Generalized Peierls substitution for Wannier obstructions: response to disorder and interactions
• Winterface: An Interface from Wannier90 to Quantum Transport
• Observation of anisotropic dispersive dark exciton dynamics in CrSBr
• A Reusable Library for Second-Order Orbital Optimization Using the Trust Region Method
• Nanowire design by deep learning for energy efficient photonic technologies
• Electronic properties and surface states of RbNi${}_2$Se${}_2$
• Constrained Random Phase Approximation: the spectral method
• Topological semimetal phases in a family of monolayer X3YZ6 (X=Nb,Ta, Y=Si,Ge,Sn, Z=S,Se,Te) with abundant nodal lines and nodes
• Topological nontrivial berry phase in altermagnet CrSb
• Unconventional band splitting of CeSb in the devil's staircase transition
• Guest-induced phase transition leads to polarization enhancement in MHyPbCl3
• What can one learn about material structure given a single first-principles calculation?
• Integrating State of the Art Compute, Communication, and Autotuning Strategies to Multiply the Performance of the Application Programm CPMD for Ab Initio Molecular Dynamics Simulations
• Topological phase diagram of twisted bilayer graphene as a function of the twist angle
• Low temperature phase of AuSn${}_4$ induced by the van der Waals interactions
• Anomalous Fermi pockets on Hund's metal surface of Sr2RuO4 induced by the correlation-enhanced spin-orbit coupling
• Multiplet Effects in the Electronic Correlation of One-Dimensional Magnetic Transition-Metal Oxides on Metals
• Coexistence of ergodic and non-ergodic behavior and level spacing statistics in a one-dimensional model of a flat band superconductor
• Multiple types of spin textures and robust valley physics in MP${}_2$X${}_6$
• Precise quantum-geometric electronic properties from first principles
• Two-orbital view on the origin of the material dependence of Tc in the single-layer cuprates
• Absorbance marker: Detection of quantum geometry and spread of Wannier function in disordered 2D semiconductors
• Polarization-dependent excitons and plasmon activity in nodal-line semimetal ZrSiS
• Disentanglement via entanglement: A unified method for Wannier localization
• Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
• Optimization of Ab-Initio Based Tight-Binding Models
• Re-entrant unconventional superconductivity induced by rare-earth substitution in Nd1-xEuxNiO2 thin films
• Exchange Interactions of a Wigner Crystal in a Magnetic Field and Berry Curvature: Multi-Particle Tunneling through Complex Trajectories
• Impact of multiband effects on non-Fermi-liquid transport phenomena in bilayer nickelates
• Electronic band structure of a nodal line semimetal candidate ErSbTe
• Spin-Orbit Coupling Effect on the Seebeck Coefficient in Dirac Electron Systems in $\alpha$-(BETS)${}_2$I${}_3$
• Electronic bounds in magnetic crystals
• Chern-Selective multi-valley Flat Bands in Twisted Mono-Bilayer and Mono-Trilayer MoTe${}_2$
• Gradient flow and Bogomolny bounds for quantum metric actions
• Dirac topological insulator in the d${}_{z^2}$ manifold of a honeycomb oxide
• Momentum-Resolved Electronic Structure and Orbital Hybridization in the Layered Antiferromagnet CrPS${}_4$
• Quantum geometry in correlated electron phases: from flat band to dispersive band
• Quantum geometry, localization, and topological bounds of spin fluctuations
• Systematic study of superconductivity in few-layer $T_d$-MoTe${}_2$
• First-principles study of bulk stacking, $J_{\mathrm{eff}}$ picture, magnetic Hamiltonian, $g$ factors, and structural distortions of $\alpha$-RuCl${}_3$
• Sr${}_2$NbO${}_4$: A $4d$ analogue of the layered perovskite Sr${}_2$VO${}_4$
• Quantum metric driven transition between superfluid and incoherent fluid
• Molecular Beam Epitaxy Growth and Doping Modulation of Topological Semimetal NiTe${}_2$
• Anomalous Hall effect from nonlinear magnetoelectric coupling
• Transport properties of molecular junctions from many-body perturbation theory
• Exploring epitaxial structures for electrically pumped perovskite lasers: a study of CsPb(Br,I)${}_3$ based on the \textit{ab initio} Bethe-Salpeter equation
• Exploring the Convergence and Properties of Intrinsic Bond Orbitals in Solids
• A sparse decomposition of low rank symmetric positive semi-definite matrices
• Revealing inverted chirality of hidden domain wall states in multiband systems without topological transition
• Spin dynamics in itinerant antiferromagnet SrCr${}_2$As${}_2$
• A priori Wannier functions from modified Hartree-Fock and Kohn-Sham equations
• Optical Absorption and Emission from Wannier-Stark Spectra of Moiré Superlattices
• Designing a polymerized phenalenyl tessellation molecule to realize a super-honeycomb antiferromagnetic S = 3/2 spin system
• Dirac Dispersions and Fermi Surface Nesting in LaCuSb${}_2$
• Hall mass and transverse Noether spin currents in noncollinear antiferromagnets
• Electronic Structure for Multielectronic Molecules Near a Metal Surface
• Orbital-selective spin-triplet superconductivity in infinite-layer LaNiO${}_2$
• Plane-wave many-body corrections to the conductance in bulk tunnel junctions
• Efficient calculation of magnetocrystalline anisotropy energy using symmetry-adapted Wannier functions
• Electronic Structure of ${\mathrm{Sr}}_{1-y}{\mathrm{Ca}}_y\mathrm{F}{\mathrm{e}}_2({\mathrm{As}}_{1-x}{\mathrm{P}}_x{)}_2$ ($x$ = 0.25, $y$ = 0.08) Revealed by Angle-Resolved Photoemission Spectroscopy
• Sparse operator compression of higher-order elliptic operators with rough coefficients
• Projection based embedding theory for solving Kohn-Sham density functional theory
• Approximating Maximally Localized Wannier Functions with Position Scaling-Eigenfunction
• Multiferroic kinks and spin-flop transition in Ni${}_2$InSbO${}_6$ from first principles
• Illuminating the Bragg intersections as roots of Dirac nodal lines and high-order van Hove singularities
• Tunable zero modes and quantum interferences in flat-band topological insulators
• Strong Electron-Phonon Interaction and Colossal Magnetoresistance in EuTiO${}_3$
• Normal state quantum geometry, non-locality and superconductivity
• The origin and scarcity of breathing pyrochlore lattices in spinel oxides
• Theory of thermopolarization effect
• Unconventional Fractional Phases in Multi-Band Vortexable Systems
• Non-Trivial Topological Phase in the Sn_{1-x}In_xTe Superconductor
• Pressure-induced superconductivity and topological phase transitions in the topological nodal-line semimetal SrAs3
• Electronic structure of zaykovite Rh${}_3$Se${}_4$, prediction and analysis of physical properties of related materials: Pd${}_3$Se${}_4$, Ir${}_3$Se${}_4$, and Pt${}_3$Se${}_4$
• Wavefunction-Free Approach for Predicting Nonlinear Responses in Weyl Semimetals
• Isoperimetric Inequalities in Quantum Geometry
• Altermagnetism and Weak Magnetism in the Insulating Distorted Perovskite Antiferromagnet NaOsO${}_3$
• Self-consistent $GW$+Extended Dynamical Mean Field Theory for semiconductors and insulators
• Glide-resolved photoemission spectroscopy: Measuring topological invariants in nonsymmorphic space groups
• Graph Neural Network for Hamiltonian-Based Material Property Prediction
• Termination dependence of the surface states in Pb${}_2$Pd
• Family of multilayer graphene superconductors with tunable chirality: Momentum-space vortices nucleated by a ring of Berry curvature
• Uncoupling System and Environment Simulation Cells for Fast-Scaling Modeling of Complex Continuum Embeddings
• Acceleration of Atomistic NEGF: Algorithms, Parallelization, and Machine Learning
• A weak topological insulator state in quasi-one-dimensional superconductor TaSe${}_3$
• A synergistic view of magnetism, chemical activation, and ORR as well as OER catalysis of carbon doped hexagonal boron nitride from first-principles
• Disorder-mediated linear and nonlinear magnetotransport in the charge-density-wave material $\mathrm{T}{\mathrm{a}}_2\mathrm{NiS}{\mathrm{e}}_7$
• Possible Pairing Symmetry of BaPtAs${}_{1-x}$Sb${}_x$ with an Ordered Honeycomb Network
• Density matrix minimization with ${\ell }_1$ regularization
• Accessing quasi-flat $\text{f}$-bands to harvest large Berry curvature in NdGaSi
• PhD Thesis: Electronic correlations in multiorbital systems
• Mass enhancement and metal-nonmetal transition driven by d-f hybridization in perovskites La1-xPrxCuO3
• Electrons flow like falling cats: Deformations and emergent gravity in quantum transport
• Analysis of exchange interactions in dimers of Mn3 single-molecule magnets, and their sensitivity to external pressure
• Exploring Many-Body Quantum Geometry Beyond the Quantum Metric with Correlation Functions: A Time-Dependent Perspective
• Higher Chern bands in helical homotrilayer transition metal dichalcogenides
• Magnetoresistance in ZrSi$X$ ($X=$ S, Se, Te) nodal-line semimetals
• Quantized Spin Hall Effect in Three-Dimensional Nodal-Ring Semimetal: Geometric Scaling and Symmetry-Engineered Spin Response
• Resonant inelastic X-ray scattering in the topological semimetal FeSi
• Effective Ionic Valence and Local Magnetic Moment in Kagome Superconductors
• Quantum Geometry Driven Finite-Momentum Exciton Fluctuations in Flat-Band Systems
• Enhanced superconductivity in atomically thin noble metals: From quantum confinement to interface-induced Lifshitz transition
• Shift current conductivity in monolayer SnS: a tight-binding analysis
• Shaping Maximally Localized Wannier Functions via Discrete Adiabatic Transport
• Effect of Local Electron-Electron Correlation in Hydrogen-like Impurities in Ge
• Emergent surface resonance from charge density wave symmetry breaking in TiSe2
• Bond-Length-Driven Magnetic Transition in Quasi-One-Dimensional CrSb$X_3$ ($X$=S, Se)
• A Unified Heterogeneous Implementation of Numerical Atomic Orbitals-Based Real-Time TDDFT within the ABACUS Package
• Berry: A code for the differentiation of Bloch wavefunctions from DFT calculations
• Precompression engineering of metal-insulator transition and magnetism in designed breathing kagome systems
• Magnetic correlation effects by the topological zero mode in a hydrogenated graphene vacancy $V_{111}$
• Microscopic origin of Rashba coupling from first principles: Layer-resolved orbital asymmetry in transition metal dichalcogenides
• Flux-induced strengthening of the magnetic couplings in a flat-band diamond chain
• Exact expression for the Berry connection in the projection gauge
• Correlated dynamics of three-particle bound states induced by emergent impurities in Bose-Hubbard model
• Modeling high-order harmonic generation in quantum dots using a real-space tight-binding approach
• Exact Mappings in Condensed Matter Physics
• Nonlinear Odd Viscoelastic Effect
• Average density of Bloch electrons in a homogeneous magnetic field: A second-order response
• Quantitative Description of Strongly Correlated Materials by Combining Downfolding Techniques and Tensor Networks
• Carbon-Rich Carbon Nitride Monolayers with Dirac Cones: Dumbbell C4N
• Topology, oxidation states, and charge transport in ionic conductors
• Orbital Description of Landau Levels
• First-principles study of magnetic interactions in FeGe
• Superfluid weight in disordered flat-band superconductors as a competition between localization functionals
• Ferromagnetism in graphene traced to an antisymmetric orbital combination of involved electronic states
• Helmholtz Fermi Surface Harmonics: an efficient approach for treating anisotropic problems involving Fermi surface integrals
• Chern insulators and topological flat bands in cavity-embedded kagome systems
• Macro-Dipole-Constrainted Learning of Atomic Charges for Accurate Electrostatic Potentials at Electrochemical Interfaces
• Localized-itinerant dichotomy and unconventional magnetism in SrRu${}_2$O${}_6$
• Scheme for generalized maximally localized Wannier functions in one dimension
• Reduced Wannier representation for topological bands
• Proximity-induced flat bands and topological properties in a decorated diamond chain
• Metal-to-insulator transition in Pt-doped TiSe${}_2$ driven by emergent network of narrow transport channels
• Intrinsic Berry Curvature Driven Anomalous Hall and Nernst Effect in Co${}_2$MnSn
• Computing localized representations of the kohn-sham subspace via randomization and refinement
• CoRuTiGe: A Possible Spin Gapless Semiconductor
• Semiconductor Bloch equations in Wannier gauge with well-behaved dephasing
• Engineering Hubbard models with gated two-dimensional moiré systems
• Phase-Space Approach to Wannier Pairing and Bogoliubov Orbitals in Square-Octagon Lattices
• 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
• Gaplessness from disorder and quantum geometry in gapped superconductors
• Revealing the intrinsic electronic structure and complex fermiology of YRu2Si2 using angle-resolved photoemission spectroscopy
• Direct observation of distinct bulk and edge nonequilibrium spin accumulation in ultrathin MoTe${}_2$
• Band structure of organic-ion-intercalated (EMIM)${}_x$FeSe superconductor
• Superconductivity in black phosphorus and the role of dynamical screening
• Theory of Berry Singularity Markers: Diagnosing Topological Phase Transitions via Lock-In Tomography
• Theoretical analysis of the origin of the double-well band dispersion in the CuO double chains of Pr${}_2$Ba${}_4$Cu${}_7$O${}_{15-\delta }$ and its impact on superconductivity
• Machine learning based prediction of the electronic structure of quasi-one-dimensional materials under strain
• Electronic and optical properties of crystalline nitrogen versus black phosphorus: A comparative first-principles study
• Nitrogen-tailored quasiparticle energy gaps of polyynes
• The elphbolt ab initio solver for the coupled electron-phonon Boltzmann transport equations
• Anomalies in the temperature evolution of the Dirac states in a topological crystalline insulator SnTe
• Anisotropic Magnetic and Transport Properties of RAlGe (R = Y, Gd-Tm, Lu)
• Fractional Wannier Orbitals and Tight-Binding Gauge Fields for Kitaev Honeycomb Superlattices with Flat Majorana Bands
• Large bandgap quantum anomalous hall insulator in a designer ferromagnet-topological insulator-ferromagnet heterostructure
• Vortex creation and control in the Kitaev spin liquid by local bond modulations
• Calculation of Berry curvature using nonorthogonal atomic orbitals
• Robust large-gap topological insulator phase in transition-metal chalcogenide ZrTe${}_4$Se
• Hybrid atomic orbital basis from first principles: Bottom-up mapping of self-energy correction to large covalent systems
• Graphyne as a second-order and real Chern topological insulator in two dimensions
• Non-local interactions and supersolidity of moiré excitons
• Exploring the Influence of Dynamic Disorder on Transport Gap in Solid Pentacene