Self-interaction correction to density-functional approximations for many-electron systems

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Inhomogeneous Electron Gas

1964 • 48,242 citations

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

1980 • 19,673 citations

Introduction to Solid State Physics

1953 • 14,116 citations

Ground State of the Electron Gas by a Stochastic Method

1980 • 13,746 citations

Roothaan-Hartree-Fock atomic wavefunctions

1974 • 5,462 citations

A local exchange-correlation potential for the spin polarized case. i

1972 • 5,288 citations

Atomic Structure Calculations

1964 • 4,027 citations

Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism

1976 • 3,562 citations

Explicit local exchange-correlation potentials

1971 • 3,266 citations

Electronegativity: The density functional viewpoint

1978 • 3,066 citations

On the Interaction of Electrons in Metals

1934 • 2,793 citations

Calculated Electronic Properties of Metals

1978 • 2,787 citations

Metal-Insulator Transitions

2004 • 1,950 citations

Proof that<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mfrac><mml:mrow><mml:mi>∂</mml:mi><mml:mi>E</mml:mi></mml:mrow><mml:mrow><mml:mi>∂</mml:mi><mml:mrow><mml:msub><mml:mrow><mml:mi>n</mml:mi></mml:mrow><mml:mrow><mml:mi>i</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:mrow></mml:mfrac><mml:mo>=</mml:mo><mml:mi>ε</mml:mi></mml:math>in density-functional theory

1978 • 1,927 citations

Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v -representability problem

1979 • 1,817 citations

Chemical Applications of Atomic and Molecular Electrostatic Potentials

1981 • 1,539 citations

Binding energies in atomic negative ions

1975 • 1,526 citations

Structure of Fermion Density Matrices

1963 • 1,434 citations

Correlation Energy of an Electron Gas at High Density

1957 • 1,383 citations

On the Constitution of Metallic Sodium

1933 • 1,213 citations

Optimized effective atomic central potential

1976 • 1,177 citations

The Hartree-Fock Method for Atoms

1979 • 1,111 citations

Effects of the electron interaction on the energy levels of electrons in metals

1938 • 1,084 citations

The self-consistent field for molecules and solids

1974 • 1,056 citations

Exchange-correlation energy of a metallic surface: Wave-vector analysis

1977 • 1,000 citations

The exchange-correlation energy of a metallic surface

1975 • 874 citations

Inhomogeneous Electron Gas

1973 • 786 citations

Ground state of the fermion one-component plasma: A Monte Carlo study in two and three dimensions

1978 • 748 citations

Self-Consistent-Field Wave Functions for Hole States of Some Ne-Like and Ar-Like Ions

1965 • 699 citations

Electron Correlations at Metallic Densities. IV

1970 • 691 citations

On first-row diatomic molecules and local density models

1979 • 627 citations

Excited States of H2O using improved virtual orbitals

1969 • 599 citations

Theory of nonuniform electronic systems. I. Analysis of the gradient approximation and a generalization that works

1980 • 598 citations

Descriptions of exchange and correlation effects in inhomogeneous electron systems

1979 • 585 citations

On the Constitution of Metallic Sodium. II

1934 • 520 citations

Computational Methods in Band Theory

1971 • 502 citations

Atomic Energy Levels for the Thomas-Fermi and Thomas-Fermi-Dirac Potential

1955 • 496 citations

Band model for magnetism of transition metals in the spin-density-functional formalism

1976 • 457 citations

Electronic structure of Mott insulators

1977 • 435 citations

Improved Statistical Exchange Approximation for Inhomogeneous Many-Electron Systems

1969 • 391 citations

Calculation of ionization potentials from density matrices and natural functions, and the long-range behavior of natural orbitals and electron density

1975 • 383 citations

The Density-Functional Formalism and the Electronic Structure of Metal Surfaces

1974 • 357 citations

The energy density functional formalism for excited states

1979 • 341 citations

Contribution to the cohesive energy of simple metals: Spin-dependent effect

1974 • 336 citations

Localized Atomic and Molecular Orbitals. II

1965 • 305 citations

Nonlocal approximation to the exchange potential and kinetic energy of an inhomogeneous electron gas

1978 • 299 citations

Correlation Energy in Atomic Systems. V. Degeneracy Effects for the Second-Row Atoms

1968 • 296 citations

Application of a Self-Consistent Scheme Including Exchange and Correlation Effects to Atoms

1966 • 279 citations

Atomic Self-Consistent-Field Calculations Using Statistical Approximations for Exchange and Correlation

1967 • 261 citations

Correlation energies in the spin-density functional formalism

1980 • 254 citations

On the calculation of correlation energies in the spin-density functional formalism

1978 • 253 citations

Density functional theory and molecular bonding. III. Iron-series dimers

1979 • 247 citations

Many-Particle Effects in the Optical Excitations of a Semiconductor

1979 • 241 citations

Consequences of extending 1-matrix energy functionals from pure–state representable to all ensemble representable 1 matrices

1980 • 228 citations

Density Functional Calculations for Atoms, Molecules and Clusters

1980 • 226 citations

The electronic structure of solid surfaces

1976 • 225 citations

Experimental Exchange-Split Energy-Band Dispersions for Fe, Co, and Ni

1980 • 219 citations

Surfaces of real metals by the variational self-consistent method

1978 • 209 citations

Polarization corrections to core levels

1969 • 205 citations

First-principles nonlocal-pseudopotential approach in the density-functional formalism: Development and application to atoms

1978 • 199 citations

First-principles nonlocal-pseudopotential approach in the density-functional formalism. II. Application to electronic and structural properties of solids

1979 • 194 citations

Valence Bands and Core Levels of the Isoelectronic Series LiF, BeO, BN, and Graphite Studied by ESCA

1970 • 190 citations

Ground- and excited-state properties of LiF in the local-density formalism

1977 • 188 citations

Self-consistent pseudopotential method for localized configurations: Molecules

1975 • 177 citations

Orbital functional for exchange and correlation: self-interaction correction to the local density approximation

1979 • 169 citations

A Discussion of Analytic and Hartree-Fock Wave Functions for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>1</mml:mn><mml:mrow><mml:msup><mml:mrow><mml:mi>s</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></mml:mrow></mml:math>Configurations from<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mo>−</mml:mo></mml:mrow></…

1954 • 168 citations

A self-interaction corrected approach to many-electron systems: Beyond the local spin density approximation

1980 • 155 citations

Density functional theory and molecular bonding. I. First-row diatomic molecules

1977 • 150 citations

Generalization of Slater’s transition state concept

1975 • 147 citations

Exchange and correlation energy of an inhomogeneous electron gas at metallic densities

1976 • 142 citations

Dielectric Response in the Wannier Representation: Application to the Optical Spectrum of Diamond

1974 • 140 citations

Failure of the local exchange approximation in the evaluation of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mo>−</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>ground state

1977 • 129 citations

Ground-state electronic properties of diamond in the local-density formalism

1977 • 121 citations

A statistical exchange approximation for localized electrons

2009 • 120 citations

Exchange Potential for Electrons in Atoms and Solids

1968 • 116 citations

Change-in-self-consistent-field theory of the work function

1978 • 111 citations

Energy Band Structure of Lithium Fluoride Crystals by the Method of Tight Binding

1971 • 101 citations

Electronegativities of the elements from simple .CHI..alpha. theory

1980 • 99 citations

Ab initioself-consistent study of the electronic structure and properties of cubic boron nitride

1978 • 90 citations

Instability of stable negative ions in the Xα method or other local density functional schemes

1978 • 89 citations

Analysis of the Electronic Exchange in Atoms

1972 • 88 citations

Atoms in jellium

1978 • 88 citations

Low-Energy-Electron-Diffraction Intensity Profiles and Electronic Energy Bands for Lithium Fluoride

1973 • 83 citations

Density functional theory of 3d-transition element atoms

1978 • 74 citations

Calculation of structurally related properties of bulk and surface Si

1980 • 72 citations

Electronic structure of CuCl

1979 • 71 citations

Local-density self-consistent energy-band structure of cubic CdS

1978 • 70 citations

Self-consistent pseudopotential calculation of the bulk properties of Mo and W

1979 • 69 citations

Nonlocal pseudopotential calculation of the electronic properties of relaxed GaAs (110) surface

1980 • 68 citations

The gradient approximation to the exchange-correlation energy functional: A generalization that works

1979 • 66 citations

Mo(001) Surface: A Self-Consistent Calculation of the Electronic Structure

1978 • 65 citations

Ab InitioCalculation of the Spin Susceptibility for the Alkali Metals Using the Density-Functional Formalism

1975 • 63 citations

Bounds for Coulomb energies

1980 • 62 citations

Improved approximate representation of the Hartree-Fock potential in atoms

1977 • 62 citations

Asymptotic behavior of the ground-state charge density in atoms

1978 • 62 citations

Ferromagnetism of an Electron Gas

1965 • 60 citations

Ground-state properties of crystalline silicon in a density-functional pseudopotential approach

1980 • 60 citations

Cluster calculations of the effects of single vacancies of the electronic properties of PbS

1975 • 60 citations

Self-consistent pseudopotential calculations of the equilibrium properties of bulk and surface Si

1979 • 59 citations

Electronic band structure of the alkali halides. II. Critical survey of theoretical calculations

1975 • 57 citations

Optical-absorption and photo emission edges in insulating solids

1975 • 55 citations

Exchange- and Correlation-Energy Calculations in Finite Systems

1971 • 53 citations

Density-Functional Formalism

1975 • 50 citations

On the relaxation effect in the Slater transition state

1979 • 49 citations

Bound excited states in density-functional theory

1981 • 47 citations

Energy bands and effective masses of CuCl

1979 • 45 citations

Density-functional theory of Wigner crystallization

1978 • 44 citations

Contemporary pseudopotentials—Simple reliability criteria

1979 • 41 citations

Optical Dielectric Function of the Lithium-Fluoride Crystal

1973 • 39 citations

A Self-Consistent Procedure for the Linear-Combination-of-Atomic-Orbitals Method: Application to LiF

1972 • 35 citations

Spin-dependent correlated atomic pseudopotentials

1980 • 34 citations

Calculation method for the inhomogeneous electron gas

1975 • 34 citations

Physics of lattice relaxation at aluminium surfaces

1980 • 30 citations

An alternative interpretation of Theophilou's extension of the Hohenberg-Kohn theorem to excited states

1980 • 29 citations

Elementary reactions on surfaces

1976 • 29 citations

Cohesive energy and the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>P</mml:mi><mml:mi> </mml:mi><mml:mi>V</mml:mi></mml:math>relation for fcc neon in two variants of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>X</mml:mi><mml:mi>α</mml:mi></mml:math>model

1975 • 26 citations

Exchange and correlation potential in silicon

1977 • 25 citations

Hartree‐like methods in electronic structure theory

1978 • 25 citations

On the first principles Hartree—Fock and local density pseudopotentials

1978 • 16 citations

Self-consistent electronic structure and ground state properties of TlCl

1979 • 3 citations