Self-Consistent Equations Including Exchange and Correlation Effects

1965/11/15 by W. Kohn, L. J. Sham · 1 voice · 1,394 citations
Engineering · Physics and Astronomy · #Advanced Chemical Physics Studies #Molecular Junctions and Nanostructures #Quantum and electron transport phenomena

paper · pdf · doi:10.1103/physrev.140.a1133

openalex publication_date 1965/11/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/31

Abstract

From a theory of Hohenberg and Kohn, approximation methods for treating an inhomogeneous system of interacting electrons are developed. These methods are exact for systems of slowly varying or high density. For the ground state, they lead to self-consistent equations analogous to the Hartree and Hartree-Fock equations, respectively. In these equations the exchange and correlation portions of the chemical potential of a uniform electron gas appear as additional effective potentials. (The exchange portion of our effective potential differs from that due to Slater by a factor of (2)/(3).) Electronic systems at finite temperatures and in magnetic fields are also treated by similar methods. An appendix deals with a further correction for systems with short-wavelength density oscillations.

Citations

• The calculation of atomic fields

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• Semi-empirical Pseudopotential Method for Monolayer Transition Metal Dichalcogenides
• Zero-energy band observation in an interfacial chalcogen-organic network
• Going beyond density functional theory accuracy: Leveraging experimental data to refine pre-trained machine learning interatomic potentials
• Asymmetric Electronic Band Alignment and Potentially Enhanced Thermoelectric Properties in Phase-Separated Mg2X (X=Si,Ge,Sn) Alloys
• Electronic and Optical Properties of the Recently Synthesized 2D Vivianites (Vivianenes): Insights from First-Principles Calculations
• A density-functional approach to fermionization in the 1D Bose gas
• Superior Molecular Representations from Intermediate Encoder Layers
• Challenging Spontaneous Quantum Collapse with XENONnT
• Convergence of Stochastic-extended Lagrangian molecular dynamics method for polarizable force field simulation
• SCAN: An Efficient Density Functional Yielding Accurate Structures and Energies of Diversely-Bonded Materials
• Combining quantum and classical density functional theory for ion–electron mixtures
• Toward Greater Autonomy in Materials Discovery Agents: Unifying Planning, Physics, and Scientists
• Lorenz Number and Electronic Thermoelectric Figure of Merit: Thermodynamics and Direct DFT Calculations
• Deep Density: circumventing the Kohn-Sham equations via symmetry preserving neural networks
• Hohenberg-Kohn Theorem for Coulomb Type Systems
• Half-metallic ferromagnetism in transition-metal encapsulated boron nitride nanotubes
• Ab initiomolecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
• Ab initiocalculations and scanning tunneling microscopy experiments of theSi(111)−(7×3)−Pbsurface
• Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
• Density-functional approximation for the correlation energy of the inhomogeneous electron gas
• Generalized gradient approximation for the exchange-correlation hole of a many-electron system
• Numerical atomic orbitals for linear scaling
• Vacancy formation and O adsorption at the Al(111) surface
• Self-interaction correction to density-functional approximations for many-electron systems
• Ab initiomolecular dynamics for liquid metals
• Impact of Electron-Phonon Interaction on Thermal Transport: A Review
• Metastable low energy states in TiS2, TiSe2, TiTe2 systems predicted with evolutionary algorithms
• Third nearest neighbor parameterized tight biding model for graphene nano-ribbons
• Regional chemical potential analysis for material surfaces
• MuAPBEK: An Improved Analytical Kinetic Energy Density Functional for Quantum Chemistry
• Electrochromic tungsten oxide films: Review of progress 1993–1998
• Mechanisms of aqueous bromate reduction activity enhancement with well-defined bimetallic palladium-based catalysts
• Sonochemical synthesis of nanocrystallite Bi2O3 as a visible-light-driven photocatalyst
• Particle Swarm Based Hyper-Parameter Optimization for Machine Learned\n Interatomic Potentials
• First-principle molecular dynamics with ultrasoft pseudopotentials: Parallel implementation and application to extended bioinorganic systems
• Relativistic density-functional theory based on effective quantum electrodynamics
• On the Equivalence of the Newton-Raphson Algorithm and PDE of Conservation of Electric Charge
• Bridging constrained random-phase approximation and linear response theory for computing Hubbard parameters
• Electronic structure and optical properties of surface defects in CdS quantum dots from many-body perturbation theory
• MC-PDFT Nuclear Gradients and L-PDFT Energies with Meta and Hybrid Meta On-Top Functionals for Ground- and Excited-State Geometry Optimization and Vertical Excitation Energies
• Pbnm to R3-c phase transformation in (1-x)LaFeO3.xLaMnO3 solid solution due to modifications in structure, octahedral tilt and valence states of Fe-Mn
• Inactive (PbI 2 ) 2 RbCl stabilizes perovskite films for efficient solar cells
• Electron transport in graphene/graphene side-contact junction by plane-wave multiple scattering method
• Self-consistent calculation of localized orbital scaling correction for correct electron densities and energy level alignment in density functional theory
• Beyond Wavelets: Exactness theorems and algorithms for physical calculations
• A Graph Neural Network for the Era of Large Atomistic Models
• On the h-adaptive PUM and the hp-adaptive FEM approaches applied to PDEs in quantum mechanics
• Optimized norm-conserving Vanderbilt pseudopotentials
• Electronic structure reorganization in MPS3 via d-shell-selective alkali metal doping
• Self-Refining Training for Amortized Density Functional Theory
• Diverse fundamental properties in stage-n graphite alkali-intercalation compounds: anode materials of Li+-based batteries
• Convergent and orthogonality preserving schemes for approximating the Kohn-Sham orbitals
• Data for Towards Improved Quantum Machine Learning for Molecular Force Fields
• ElasTool: An automated toolkit for elastic constants calculation
• Foundations of the ionization potential condition for localized electron removal in density functional theory
• Statistical Mechanics: Theory and Molecular Simulation
• Ab-initio Study of Structural, Magnetic, Optoelectronic and Thermo-Physical Properties of HoPdBi Half-Heusler Semimetal
• First principles computations of the Stark shift of a defect-bound exciton: the case of the T center in silicon
• Calculation of chemical reaction energies using the AM05 density functional
• Integrating Machine Learning with Physics-Based Modeling
• Size-dependent surface energies of Au nanoparticles
• A Trip to the Density Functional Theory Zoo: Warnings and Recommendations for the User*
• Electronic and optical properties of Ge doped graphene and BN monolayers
• Ferroelastic Altermagnetism
• xChemAgents: Agentic AI for Explainable Quantum Chemistry
• Triaxial shapes in even-even nuclei: A theoretical overview
• Density-Functional Green Function Theory: Dynamical exchange-correlation field in lieu of self-energy
• Structural, Electronic and Elastic Properties of zincblende III-Arsenide Binary Compounds: First-Principles Study
• First principles investigation of zb-TiSn: A promising narrow bandgap semiconductor
• A real-time approach to the optical properties of solids and nano-structures: the time-dependent Bethe-Salpeter equation
• Exciton dispersion from first principles
• High-order Equivariant Flow Matching for Density Functional Theory Hamiltonian Prediction
• Linear Response Based Parameter Estimation in the Presence of Model Error
• Broken-symmetry unrestricted hybrid density functional calculations on nickel dimer and nickel hydride
• Quantum-mechanical theory of stress and force
• Bond Angle Distributions of Carbon Dioxide in the Gas, Supercritical, and Solid Phases
• Noncollinear Spin-Flip TDDFT for Potential Energy Surface Crossings: Conical Intersections and Spin Crossings
• DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
• Charge Tunable Optical Nonlinearity of Moiré Exciton-Polaritons
• Analysis of shear deformations in Al and Cu: empirical potentials versus density functional theory
• First-principles study of the stacking effect on the electronic properties of graphite(s)
• Properties of liquid arsenic: A theoretical study
• Understanding Ligand Exchange and Surface Passivation in CdS Quantum Dots from First Principles
• Spin adaptation of the cumulant expansions of reduced density matrices
• First-principles calculations to investigate the structural, electronic and optical properties of Zn 1 − x Mg x Te ternary alloys
• Insight into the structural, elastic, electronic, thermoelectric, thermodynamic and optical properties of MRhSb (M = Ti, Zr, Hf) half-Heuslers from ab initio calculations
• Screening phonon-mediated superconductors from static orbital Hamiltonians
• Splitting of the topologically-protected Dirac cone without breaking time reversal symmetry
• Energy transfer between localized emitters in photonic cavities from first principles
• First-principles calculations of transport coefficients in Weyl semimetal TaAs
• Using molecular similarity to construct accurate semiempirical electronic structure theories
• Friedrich Hund and Chemistry
• Electrostatics from Laplacian Eigenbasis for Neural Network Interatomic Potentials
• Twist-induced magnetic topological phase transition in stacked altermagnetic CrO
• Computational investigation of the binding mode of bis(hydroxylphenyl)arenes in 17β-HSD1: molecular dynamics simulations, MM-PBSA free energy calculations, and molecular electrostatic potential maps
• Nano-channel anisotropic optical material containing ∼5 nm diameter aligned Se nanowires with enhanced photo-structural effects and unique photonic, electronic, phononic and thermal properties
• Supervised deep learning prediction of the formation enthalpy of the full set of configurations in complex phases: the σ-phase as an example
• A Deep Learning Potential for Accurate Shock Response Simulations in Tin
• How to make electrons avoid each other: a nonlocal radius for strong correlation
• Acoustic phonon-restricted four-phonon interactions: Impact on thermal and thermoelectric transport in monolayer h-NbN
• Intrinsic layer polarization and multi-flatband transport in non-centrosymmetric mixed-stacked multilayer graphene
• Simulating the Helicase Enzymatic Action on ds-DNA: A First-Principles Molecular Dynamics Study
• Collinear-spin machine learned interatomic potential for Fe7Cr2Ni alloy
• Self‐Poled Bismuth Ferrite Thin Film Micromachined for Piezoelectric Ultrasound Transducers
• Opaque Lowermost Mantle
• INQ, a modern GPU-accelerated computational framework for\n (time-dependent) density functional theory
• First principles studies of the surface and opto-electronic properties of ultra-thin t-Se
• Hydrogen trapping in sub-stoichiometric niobium and vanadium carbide precipitates in high-strength steels
• Theory and computation of Hall scattering factor in graphene
• Ab initio Investigation of Adsorption Characteristics of Bisphosphonates on Hydroxyapatite (001) Surface
• Accurate prediction of nanovoid structures and energetics in bcc metals
• Novel high symmetry super-hard C48 and C32 allotropes with ana and ukc original topologies: Crystal chemistry and DFT investigations
• Neural-Network-Based Selective Configuration Interaction Approach to Molecular Electronic Structure
• Symbolic Learning of Topological Bands in Photonic Crystals
• Relationship between surface dipole, work function and charge transfer: Some exceptions to an established rule
• Self-diffusion along step bottoms on Pt(111)
• Atomic Confinement Potentials and the Generation of Numerical Atomic Orbitals
• EDBench: Large-Scale Electron Density Data for Molecular Modeling
• Origin of local magnetic exchange interaction in infiite-layer nickelates
• Comparative Analysis of GFN Methods in Geometry Optimization of Small Organic Semiconductor Molecules: A DFT Benchmarking Study
• Quantum State Readout via Overlap-Based Feature Extraction
• Demonstration of logical quantum phase estimation for X-ray absorption spectra
• DFT Investigation of Magnetocrystalline Anisotropy in Fe, Co, Pd0.97Co0.03 and Pd0.97Fe0.03 systems: From Bulk to Thin-Films
• First-principles electron-phonon interactions with self-consistent Hubbard interaction: an application to transparent conductive oxides
• ξ-torch: differentiable scientific computing library
• Strain-Induced Charge Density Waves with Emergent Topological States in Monolayer NbSe2
• Optimizing Machine Learning Potentials for Hydroxide Transport: Surprising Efficiency of Single-Concentration Training
• Coupled-cluster pairing models for radicals with strong correlations
• An in- and ex-situ TEM study into the oxidisation of titanium (IV) sulphide
• Hydrogen-rich hydrate at high pressures up to 104 GPa
• General First-Principles Approach to Crystals in Finite Magnetic Fields
• Quantum Monte Carlo study of the quasiparticle effective mass of the two-dimensional uniform electron liquid
• ProME: An Integrated Computational Platform for Material Properties at Extremes and Its Application in Multicomponent Alloy Design
• High-entropy alloys: properties and prospects of application as protective coatings
• Periodic implementation of the random phase approximation with numerical atomic orbitals and dual reciprocal space grids
• Hexagonal ice density dependence on inter atomic distance changes due to nuclear quantum effects
• Ab initio X-ray Near-Edge Spectroscopy of Sodium-Based Multi-Alkali Antimonides
• Efficient construction of effective Hamiltonians with a hybrid machine learning method
• Type-III Weyl Semi-Half-Metal in an Ultralight Monolayer Li₂N
• Quantum solver for single-impurity Anderson models with particle-hole symmetry
• Generalization of Stoney’s equation for flexoelectric thin films on elastic substrates
• First-principles study on stability and magnetism of NdFe11M and NdFe11MN for M = Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn
• Simple and Accurate Exchange Energy for Density Functional Theory
• Brief review related to the foundations of time-dependent density functional theory
• Sphere Currents of Buckminsterfullerene
• Halogenated MXenes with Electrochemically Active Terminals for High Performance Zinc Ion Batteries
• Theoretical Study of the Elimination Kinetics of Carboxylic Acid Derivatives in the Gas Phase. Decomposition of 2-Chloropropionic Acid
• First-principles identification of optically efficient erbium centers in GaAs
• Approach to steady state transport in nanoscale conductors
• Organic-Inorganic Hybrid CH3NH3PbI3 Perovskite Solar Cell Nanoclusters: Revealing Ultra-Strong Hydrogen Bonding and Mulliken Inner Complexes and Their Implication in Materials Design
• Theory of parametric x-ray optical wavemixing processes
• N2 Binding to the FeMo‐Cofactor of Nitrogenase
• Coarse-grained V representability
• Self-consistent simulation of quantum wires defined by local oxidation of Ga(Al)As heterostructures
• Effect of the Coulomb interaction on nuclear deformation and drip lines
• Applicability of the strongly constrained and appropriately normed density functional to transition metal magnetism
• Theory of strongly correlated electron systems: Hubbard–Anderson models from an exact Hamiltonian, and perturbation theory near the atomic limit within a nonorthogonal basis set
• Energetics of positron states trapped at vacancies in solids
• Self-consistent local GW method: Application to3dand4dmetals
• Density functional theory for self-bound systems
• Scalar nature of the nuclear density functional
• Nuclear structure study using a hybrid approach of shell model and Gogny-type density functionals
• CatPath‐GPT: A Mixture of Experts System for Computational Catalyst Design
• B12C2N Interstitial Boron subcarbonitride with peculiar magnetic properties: First principles investigations
• Artificial Intelligence based Autonomous Molecular Design for Medical Therapeutic: A Perspective
• Electronic Excitations in Complex Molecular Environments: Many-Body Green's Functions Theory in VOTCA-XTP
• Density functional theory for a confined Fermi system with short-range interaction
• Laser-induced solid–solid phase transition in As under pressure: a theoretical prediction
• ChargeFlow: Flow-Matching Refinement of Charge-Conditioned Electron Densities
• Reaching for the performance limit of hybrid density functional theory for molecular chemistry
• First-principles study of ground- and excited-state properties ofMgO,ZnO, andCdOpolymorphs
• Efficient and reliable method for the simulation of scanning tunneling images and spectra with local basis sets
• Ferromagnetic and insulating behavior of LaCoO3 films grown on a (001) SrTiO3 substrate: A simple ionic picture explained ab initio
• Complexity Reduction in Large Quantum Systems: Fragment Identification and Population Analysis via a Local Optimized Minimal Basis
• Significance and properties of internucleon correlation functions
• Strongly Correlated Electrons in the[Ni(hmp)(ROH)X]4Single Molecule Magnet: ADFT+UStudy
• Seebeck coefficient of thermoelectric molecular junctions: First-principles calculations
• Coexistence of ferroelectric triclinic phases in highly strained BiFeO<mml:mrow/>3films
• Basis Functions for Linear-Scaling First-Principles Calculations
• Excitons and Many-Electron Effects in the Optical Response of Single-Walled Boron Nitride Nanotubes
• TREATMENTS OF THE EXCHANGE ENERGY IN DENSITY-FUNCTIONAL THEORY
• Regularization of the Coulomb singularity in exact exchange by Wigner-Seitz truncated interactions: Towards chemical accuracy in nontrivial systems
• Symmetry of the atomic electron density in Hartree, Hartree-Fock, and density-functional theories
• First-principles calculation of the thermodynamics ofInxGa1−xNalloys: Effect of lattice vibrations
• Exploring foundations of time-independent density functional theory for excited states
• Cancellation of probe effects in measurements of spin-polarized momentum density by electron–positron annihilation
• Hydration of methanol in water. A DFT-based molecular dynamics study
• Spin-density-functional theory of circular and elliptical quantum dots
• Electronic stopping power of aluminum crystal
• Quantum mechanical ab initio simulation of the electron screening effect in metal deuteride crystals
• Magnons in real materials from density-functional theory
• Low-complexity method for large-scale self-consistentab initioelectronic structure calculations without localization
• The effect of cation order on the elasticity of omphacite from atomistic calculations
• THE HEAT OF ADSORPTION OF HYDROCARBONS ON CARBON BLACKS OF DIFFERENT DEGREES OF GRAPHITIZATION
• Density-functional theory in one dimension for contact-interacting fermions
• Interlayer contraction inMgB2upon replacement of Mg by Al: Effect of the covalent bond energy
• Effective action and density functional theory
• The properties of iron under core conditions from first principles calculations
• Nonorthogonal tight-binding model for hydrocarbons
• Finite-Temperature Properties ofPb(Zr1−xTix)O3Alloys from First Principles
• Electronic Raman scattering inYBa2Cu3O7sand other superconducting cuprates
• QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Density-functional theory study of the electronic structure of thinSi∕SiO2quantum nanodots and nanowires
• Noncollinear magnetism in density functional calculations
• Semiclassical density functional theory: Strutinsky energy corrections in quantum dots
• Point Defect Concentrations in Metastable Fe-C Alloys
• Density functional formalism in the canonical ensemble
• Theoretical investigation of hydrogen storage in metal-intercalated graphitic materials
• Formation of clean dimers during gas-source growth of Si(001)
• Extended Hartree-Fock method based on pair density functional theory
• Multireference Approaches for Excited States of Molecules
• Classical Analysis of Phenomenological Potentials for Metallic Clusters
• Prediction of polar ordered oxynitride perovskites
• Generalized Kohn-Sham system in one-matrix functional theory
• Empirical tight-binding model for titanium phase transformations
• Functionalizing graphene by embedded boron clusters
• First-Principles Quantum-Spectral framework for Elementary Vortex Pinning in superconductors
• Quantum rearrangement and self-consistent BCS-BEC crossover thermodynamics
• Geophysics of Chemical Heterogeneity in the Mantle
• Anomalous Quasiparticle Lifetime in Graphite: Band Structure Effects
• Further explorations of Skyrme–Hartree–Fock–Bogoliubov mass formulas. IX: Constraint of pairing force to 1S0 neutron-matter gap
• The decay of excited He from stochastic density-functional theory: a quantum measurement theory interpretation
• Interplay between bonding and magnetism in the binding of NO to Rh clusters
• Electronic and magnetic properties and chemical bonding ofCeMSn(M=Rh,Ru)from first principles
• Finite-size corrections to entanglement in quantum critical systems
• Formation of Pt islets on facets of Ru nanoparticles: First-principles study
• Current-density functional for disordered systems
• Dynamical dimer method for the determination of transition states with ab initio molecular dynamics
• Static versus dynamical mean-field theory of Mott antiferromagnets
• Inelastic Lifetimes of Hot Electrons in Real Metals
• Metal–Ligand Bifunctional Catalysis: The “Accepted” Mechanism, the Issue of Concertedness, and the Function of the Ligand in Catalytic Cycles Involving Hydrogen Atoms
• Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels
• Ag–Cu alloy surfaces in an oxidizing environment: A first-principles study
• Solvation Lies Within: Simulating Condensed-Phase Properties from Local Electronic Structures
• The nature of the chemical bond in metals, alloys, and intermetallic compounds according to Linus Pauling
• Ab InitioTransport Theory for Digital Ferromagnetic Heterostructures
• Impact ionization in GaAs: A screened exchange density-functional approach
• Effect of extra electrons on the exchange and magnetic anisotropy in the anionic single-molecule magnetMn12
• Scaling the spin densities separately in density-functional theory
• Electronic properties of graphene antidot lattices
• Charging induced emission of neutral atoms from NaCl nanocube corners
• Orbital density functional as a means to restore the discontinuities in the total-energy derivative and the exchange–correlation potential
• Leading corrections to local approximations
• On the degeneracy of atomic states within exact-exchange (spin-) density functional theory
• Ultrahigh-pressure isostructural electronic transitions in hydrogen
• FeO2 and FeOOH under deep lower-mantle conditions and Earth’s oxygen–hydrogen cycles
• Unfolding First-Principles Band Structures
• Ab initiodescription of heterostructural alloys: Thermodynamic and structural properties ofMgxZn1−xOandCdxZn1−xO
• Interaction-energy functional for lattice density functional theory: Applications to one-, two-, and three-dimensional Hubbard models
• Applications of a tight-binding total-energy method for transition and noble metals: Elastic constants, vacancies, and surfaces of monatomic metals
• Influence of rare-earth ion radii on the low-spin to intermediate-spin state transition in lanthanide cobaltite perovskites: LaCoO3versusHoCoO3
• A new basis set for the description of electrons in superconductors
• Temperature-dependent quantum pair potentials and their application to dense partially ionized hydrogen plasmas
• Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics
• Predictions for the formation of atomic chains in mechanically controllable break-junction experiments
• Nuclear incompressibility in the quasilocal density functional theory
• Adsorption of metal impurities on H-terminated Si surfaces and their influence on the wet chemical etching of Si
• Electronic properties of bulk and thin filmSrRuO3: Search for the metal-insulator transition
• Orbital-free density functional theory: Kinetic potentials andab initiolocal pseudopotentials
• Exchange-correlation kernels for excited states in solids
• Excitonic Effects in Solids Described by Time-Dependent Density-Functional Theory
• Many-Body Perturbation Theory Using the Density-Functional Concept: Beyond theGWApproximation
• Optical absorption and electron energy loss spectra of carbon and boron nitride nanotubes: a first-principles approach
• Density functional theory based many-body analysis of electron transport through molecules
• Ab initiostudy of the migration of intrinsic defects in3C−SiC
• High-pressure phases in highly piezoelectricPbZr0.52Ti0.48O3
• Correlation effects in the ground-state charge density of Mott insulating NiO: A comparison ofab initiocalculations and high-energy electron diffraction measurements
• Nearsightedness of electronic matter in one dimension
• Band-gap unification of partially Si-substituted single-wall carbon nanotubes
• Pseudogap behavior in Bi2Ca2SrCu2O8: Results of the generalized dynamical mean-field approach
• Effects of anharmonic strain on the phase stability of epitaxial films and superlattices: Applications to noble metals
• First-principles study of dielectric properties of bulk NaCl and ultrathin NaCl films under a finite external electric field
• Self-organized transient facilitated atomic transport in Pt∕Al(111)
• Time-dependent density-functional theory for open systems
• Nonlinear Static Screening of Positive Charges in an Electron Gas: Contact Hartree Energy
• Magnetic exchange couplings from noncollinear spin density functional perturbation theory
• Incompleteness of the Landauer formula for electronic transport
• Face-centered-cubicB80metal: Density functional theory calculations
• Two-dimensional limit of exchange-correlation energy functional approximations
• Optimized effective potential for the extended Hubbard model
• Convergence acceleration and stabilization of dynamical mean-field theory calculations
• β -tungsten: a promising metal for spintronics
• Ambient and Pressure Dependent Superconductivity with Hydrogen Storage Potential in Quaternary Hydride LiMgZr2H12: A Comprehensive First-principles Insights
• Time-dependent density functional theory scheme for efficient calculations of dynamic (hyper)polarizabilities
• Fast impurity solver based on Gutzwiller variational approach
• On the Covalent Fields of Molecule-Surface Interactions
• First-principles investigation of magnetism and electronic structures of substitutional3dtransition-metal impurities in bcc Fe
• Symmetry-directed electronic and optical properties in a two-dimensional square-lattice ZnPc-MOF
• Quantum properties of atomic-sized conductors
• Effective field theory forΛ−Σ0mixing in nuclear matter
• Towards half-metallic interfaces: Co2CrAl/InP contacts
• Engineering the electronic, magnetic, and gap-related properties of the quinternary half-metallic Heusler alloys
• Exact Ground State Density-Functional Theory for Impurity Models Coupled to External Reservoirs and Transport Calculations
• Interatomic potentials for atomistic simulations of the Ti-Al system
• Orbital approximation for the reduced Bloch equations: Fermi–Dirac distribution for interacting fermions and Hartree–Fock equation at finite temperature
• A first-principles prediction of two-dimensional superconductivity in pristine B2C single layers
• Thermodynamic stability of neutral Xe defects in diamond
• The virial equation of state for unitary fermion thermodynamics with non-Gaussian correlations
• Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials
• Non-V-representability of currents in time-dependent many-particle systems
• Density-functional theory calculation of the intermolecular exchange interaction in the magneticMn4dimer
• Density functional study of adsorption of molecular hydrogen on graphene layers
• A combined experimental and theoretical study on realizing and using laser controlled torsion of molecules
• Alternate, well-founded way to treat center-of-mass correlations: Proposal of a local center-of-mass correlations potential
• Supported metal electronic structure: Implications for molecular adsorption
• Theoretical Evidences for Enhanced Superconducting Transition Temperature of CaSi2 in a High-Pressure AlB2 Phase
• Intrinsic and Rashba spin-orbit interactions in graphene sheets
• Nonempirical density functionals investigated for jellium: Spin-polarized surfaces, spherical clusters, and bulk linear response
• Implementation of screened hybrid functionals based on the Yukawa potential within the LAPW basis set
• Efficient method for simulating quantum electron dynamics under the time-dependent Kohn-Sham equation
• Finite-Size Correction in Many-Body Electronic Structure Calculations
• Time-Dependent Density Functional Theory for Open Quantum Systems with Unitary Propagation
• Spin-phonon interaction and band effects in the high-TcsuperconductorHgBa2CuO4
• Modeling the actinides with disordered local moments
• On the Nature of Self-Consistency in Density Functional Theory
• Excitonic Effects on Optical Absorption Spectra of Doped Graphene
• Geometrical and statistical factors in fission of small metal clusters
• Il tirocinio didattico dell'insegnante di religione
• Can optical spectroscopy directly elucidate the ground state of C20?
• On the relation between the Hartree–Fock and Kohn–Sham approaches
• Optical Response of Two-Dimensional Electron Fluids Beyond the Kohn Regime: Strong Nonparabolic Confinement and Intense Laser Light
• Self-interaction-corrected relativistic theory of magnetic scattering of x rays: Application to praseodymium
• Electron confinement and optical enhancement inSi/SiO2superlattices
• Electron-phonon interaction in the three-band model
• نگاهی به شاخص توسعه انسانی و جایگاه ایران در برخورداری از توسعه انسانی در مقایسه با سایر کشورها
• First-principles calculations of structural, electronic, vibrational, and magnetic properties of C60 and C48N12: A comparative study
• Raman scattering inC60andC48N12aza-fullerene: First-principles study
• Ab initio determination of the localized/delocalized f -manifold in UPd 2 Al 3
• Multiscale simulations in simple metals: A density-functional-based methodology
• Pressure induced complexity in a lithium monolayer:Ab initiocalculations
• Asymptotic self-consistency in quantum transport calculations
• Comparative study of electron- and hole-doped high-Tc compounds in pseudogap regime: LDA+DMFT+Σk approach
• Non-perturbative embedding of local defects in crystalline materials
• Existence of density functionals for excited states and resonances
• Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory
• Restoring the Point-and-Charge Gradient Expansion for the Strong Interaction Density Functionals
• Adsorption of CO on cluster models of platinum (111): A four-component relativistic density-functional approach
• Comparison of regularized SCAN functional with SCAN functional with and without self-interaction for a wide-array of properties
• Inducement of spin-pairing and correlated semi-metallic state in Mott–Hubbard quantum dot array
• Exact-exchange density functional theory for quasi-two-dimensional electron gases
• The energetic and structural properties of bcc NiCu, FeCu alloys: A first-principles study
• On-top pair-correlation function in the homogeneous electron liquid
• Isospin asymmetry in nuclei and neutron stars
• Image potentials of single-walled carbon nanotubes in the field emission condition
• Determination of a Wave Function Functional
• Density Functional Theory versus the Hartree–Fock Method: Comparative Assessment
• Reference electronic structure calculations in one dimension
• Are hemispherical caps of boron–nitride nanotubes possible?
• Stability of Asn [n=4, 8, 20, 28, 32, 36, 60] cage structures
• Tuning competing electronic phases in monolayer VSe₂ via interface hybridization
• Electronic structure of fullerenelike cages and finite nanotubes of aluminum nitride
• Dynamical properties of liquid Al near melting: An orbital-free molecular dynamics study
• Spin fluctuations in nearly magnetic metals fromab initiodynamical spin susceptibility calculations: Application to Pd andCr95V5
• High-Level Correlated Approach to the Jellium Surface Energy, without Uniform-Gas Input
• Electronic structure, structural and optical properties of thermally evaporated CdTe thin films
• Actinium hydrides AcH₁₀, AcH₁₂, AcH₁₆ as high-temperature conventional superconductors
• Formation and properties of metal–oxygen atomic chains
• Molecular and all-solid DFT studies of the magnetic and chemical bonding properties within KM[Cr(CN)6] (M=V, Ni) complexes
• GWapproximation with self-screening correction
• Exact-exchange energy density in the gauge of a semilocal density-functional approximation
• Efficient index handling of multidimensional periodic boundary conditions
• Climbing the Density Functional Ladder: Nonempirical Meta–Generalized Gradient Approximation Designed for Molecules and Solids
• Multicenter approach to the exchange-correlation interactions inab initiotight-binding methods
• Stability of antiphase line defects in nanometer-sized boron nitride cones
• Richterethos und Moraltheorie [Judicial Ethos and Moral Theory]
• First-principles calculation of electronic polarization of III-V nanotubes
• Failure Mechanisms of Graphene under Tension
• Quasiharmonic elastic constants corrected for deviatoric thermal stresses
• Electric-field induced polarization paths inPb(Zr1−xTix)O3alloys
• First-principles calculation of the structural stability of6dtransition metals
• Electronic structure of thec(2×2)O/Cu(001)system
• Interplay between magnetic, electronic, and vibrational effects in monolayer Mn3O4 grown on Pd(100)
• Density functional theory analysis of flexural modes, elastic constants, and corrugations in strained graphene
• Lattice dynamics ofBaTiO3,PbTiO3, andPbZrO3: A comparative first-principles study
• Orbital Occupation, Local Spin, and Exchange Interactions inV2O3
• Orbital-free molecular dynamics study of melting inK20,K55,K92,K142,Rb55,andCs55clusters
• Quantized Superfluid Vortex Rings in the Unitary Fermi Gas
• Interaction of a CO molecule with a Pt monatomic wire: Electronic structure and ballistic conductance
• Many-body theory of surface-enhanced Raman scattering
• Diffusion-reaction mechanisms of nitriding species inSiO2
• Relativistic nuclear energy density functionals: Adjusting parameters to binding energies
• Band-structure analysis of the conduction-band mass anisotropy in 6Hand 4HSiC
• Analysis of scanning tunneling microscopy images of the charge-density-wave phase in quasi-one-dimensionalRb0.3MoO3
• Range-separated density-functional theory with the random-phase approximation: Detailed formalism and illustrative applications
• Gap opening in topological-defect lattices in graphene
• Ab Initio Description of Optoelectronic Properties at Defective Interfaces in Solar Cells
• Optically switched magnetism in photovoltaic perovskite CH₃NH₃(Mn:Pb)I₃
• Finite-Size Effects in the Absorption Spectra of a Single-Wall Carbon Nanotube
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Discussions

• 4.) W. Kohn and L. J. Sham, "Self-Consistent Equations Including Exchange and Correlation Effects", Phys. Rev. 140, A1133 (1965) doi.org/10.1103/Phys... 4/5 [bsky, 2 points, 1 comments]

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