The density functional formalism, its applications and prospects

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Inhomogeneous Electron Gas

1964 • 48,242 citations

Computers and Intractability: A Guide to the Theory of NP-Completeness

1979 • 45,565 citations

Optimization by Simulated Annealing

1983 • 42,775 citations

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

1981 • 19,782 citations

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

1980 • 19,673 citations

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

1986 • 17,918 citations

Molecular Spectra and Molecular Structure

1979 • 15,902 citations

Ground State of the Electron Gas by a Stochastic Method

1980 • 13,746 citations

Unified Approach for Molecular Dynamics and Density-Functional Theory

1985 • 10,277 citations

Roothaan-Hartree-Fock atomic wavefunctions

1974 • 5,462 citations

New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem

1965 • 5,066 citations

A Simplification of the Hartree-Fock Method

1951 • 4,355 citations

Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation

1986 • 4,006 citations

Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies

1986 • 3,612 citations

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

1976 • 3,562 citations

Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction

1955 • 3,424 citations

Explicit local exchange-correlation potentials

1971 • 3,266 citations

Note on Exchange Phenomena in the Thomas Atom

1930 • 3,092 citations

Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy

1982 • 2,849 citations

Calculated Electronic Properties of Metals

1978 • 2,787 citations

Absence of Mott Transition in an Exact Solution of the Short-Range, One-Band Model in One Dimension

1968 • 2,779 citations

Thermal Properties of the Inhomogeneous Electron Gas

1965 • 2,599 citations

The calculation of atomic fields

1927 • 2,333 citations

Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities

1983 • 2,314 citations

Statistical Theory of the Energy Levels of Complex Systems. I

1962 • 2,154 citations

Zur Theorie der Kernmassen

1935 • 2,066 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

Density-Functional Theory of the Energy Gap

1983 • 1,770 citations

N�herungsmethode zur L�sung des quantenmechanischen Mehrk�rperproblems

1930 • 1,701 citations

Density functional calculations of molecular bond energies

1986 • 1,632 citations

Ground-State Energy of a Many-Fermion System. II

1960 • 1,582 citations

The Wave Mechanics of an Atom with a Non-Coulomb Central Field. Part I. Theory and Methods

1928 • 1,512 citations

Theory of the Inhomogeneous Electron Gas

1983 • 1,481 citations

Strongly coupled plasmas: high-density classical plasmas and degenerate electron liquids

1982 • 1,357 citations

First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators

1985 • 1,308 citations

Eine statistische Methode zur Bestimmung einiger Eigenschaften des Atoms und ihre Anwendung auf die Theorie des periodischen Systems der Elemente

1928 • 1,280 citations

Theory for the Forces between Closed-Shell Atoms and Molecules

1972 • 1,250 citations

Fermi Surface and Some Simple Equilibrium Properties of a System of Interacting Fermions

1960 • 1,239 citations

Beyond the local-density approximation in calculations of ground-state electronic properties

1983 • 1,156 citations

Density functionals for coulomb systems

1983 • 1,153 citations

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

1977 • 1,000 citations

Conservation of orbital symmetry

1968 • 974 citations

Simplified method for calculating the energy of weakly interacting fragments

1985 • 962 citations

On the calculation of multiplet energies by the hartree-fock-slater method

1977 • 961 citations

One-Particle Properties of an Inhomogeneous Interacting Electron Gas

1966 • 958 citations

Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms

1985 • 944 citations

The exchange-correlation energy of a metallic surface

1975 • 874 citations

Exact differential equation for the density and ionization energy of a many-particle system

1984 • 856 citations

Exact results for the charge and spin densities, exchange-correlation potentials, and density-functional eigenvalues

1985 • 854 citations

Thomas-fermi and related theories of atoms and molecules

1981 • 821 citations

Accurate Exchange-Correlation Potential for Silicon and Its Discontinuity on Addition of an Electron

1986 • 783 citations

Hohenberg-Kohn theorem for nonlocal external potentials

1975 • 763 citations

Handbook on the Physics and Chemistry of Rare Earths

1988 • 733 citations

Magnetic Effects and the Hartree-Fock Equation

1951 • 729 citations

Electron densities in search of Hamiltonians

1982 • 662 citations

Über eine Approximation des Hartree-Fockschen Potentials Durch eine Universelle Potentialfunktion

1954 • 628 citations

On first-row diatomic molecules and local density models

1979 • 627 citations

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

1980 • 598 citations

Correlation Energy of a Free Electron Gas

1958 • 592 citations

Descriptions of exchange and correlation effects in inhomogeneous electron systems

1979 • 585 citations

The Organic Chemist's Book of Orbitals

1973 • 567 citations

Die Statistische Theorie des Atoms und ihre Anwendungen

1949 • 563 citations

466. The electronic orbitals, shapes, and spectra of polyatomic molecules. Part I. AH2 molecules

1953 • 540 citations

Density Functional Theory

1983 • 539 citations

Statistical Theory of the Energy Levels of Complex Systems. III

1962 • 538 citations

The stability of matter

1976 • 511 citations

Computational Methods in Band Theory

1971 • 502 citations

Improved lower bound on the indirect Coulomb energy

1981 • 498 citations

Random Matrices in Physics

1967 • 496 citations

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

1976 • 457 citations

The Thomas-Fermi approximation in quantum mechanics

1957 • 455 citations

On a Class of Analytic Functions from the Quantum Theory of Collisions

1951 • 454 citations

Statistical Theory of the Energy Levels of Complex Systems. II

1962 • 451 citations

<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>LMM</mml:mi></mml:math>Auger spectra of Cu, Zn, Ga, and Ge. I. Transition probabilities, term splittings, and effective Coulomb interaction

1977 • 444 citations

Current- and spin-density-functional theory for inhomogeneous electronic systems in strong magnetic fields

1988 • 443 citations

Study of the electronic structure of molecules. XXI. Correlation energy corrections as a functional of the Hartree-Fock density and its application to the hydrides of the second row atoms

1974 • 436 citations

Note on Hartree's Method

1930 • 435 citations

Density Matrices and Density Functionals

1987 • 425 citations

Binding energy and electronic structure of small copper particles

1983 • 407 citations

Energy bands in ferromagnetic nickel

1977 • 403 citations

Energy bands in ferromagnetic iron

1977 • 396 citations

Structural, Dymanical, and Electronic Properties of Amorphous Silicon: Anab initioMolecular-Dynamics Study

1988 • 378 citations

On the Stability of Molecules in the Thomas-Fermi Theory

1962 • 372 citations

Orthonormal orbitals for the representation of an arbitrary density

1981 • 370 citations

Local-density theory of multiplet structure

1979 • 364 citations

Effect of Self-Energy Corrections on the Valence-Band Photoemission Spectra of Ni

1979 • 363 citations

Effect of Bound Hole Pairs on the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>d</mml:mi></mml:math>-Band Photoemission Spectrum of Ni

1979 • 341 citations

The energy density functional formalism for excited states

1979 • 341 citations

Adiabatic-connection approach to Kohn-Sham theory

1984 • 341 citations

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

1974 • 336 citations

Easily Implementable Nonlocal Exchange-Correlation Energy Functional

1981 • 320 citations

On the surface energy of a bounded electron gas

1974 • 318 citations

Density-functional exchange-correlation potentials and orbital eigenvalues for light atoms

1984 • 317 citations

Quantum Corrections to the Thomas–Fermi Approximation—The Kirzhnits Method

1973 • 312 citations

Theory of lattice-dynamical properties of solids: Application to Si and Ge

1982 • 311 citations

Local Density Approximations in Quantum Chemistry and Solid State Physics

1984 • 310 citations

Self-consistent electronic structure of Si, Ge and diamond by the LMTO-ASA method

1980 • 308 citations

Die chemische Bindung bei den höheren Hauptgruppenelementen

1984 • 304 citations

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

1978 • 299 citations

Bonding and ionicity in semiconductors

1987 • 284 citations

Dynamical aspects of correlation corrections in a covalent crystal

1982 • 281 citations

Many-Body Phenomena at Surfaces

1984 • 276 citations

Hartree-Fock-Roothaan wavefunctions for diatomic molecules

1974 • 273 citations

Present State of Molecular Structure Calculations

1960 • 267 citations

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

1967 • 261 citations

Calculated Bulk Properties of the Actinide Metals

1978 • 261 citations

Relativistic effects on bonding

1981 • 260 citations

New model dielectric function and exchange-correlation potential for semiconductors and insulators

1982 • 257 citations

Core holes in chemisorbed atoms

1977 • 255 citations

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

1978 • 253 citations

The analytic configuration interaction gradient method: Application to the cyclic and open isomers of the S3 molecule

1986 • 251 citations

Density-Functional Theory of Excitation Spectra of Semiconductors: Application to Si

1983 • 248 citations

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

1979 • 247 citations

Ni<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>d</mml:mi></mml:math>-band self-energy beyond the low-density limit

1981 • 246 citations

On the computation of electronic correlation energies within the local approach

1980 • 246 citations

Electronic structure of transition metal compounds; ground-state properties of the 3d-monoxides in the atomic sphere approximation

1980 • 237 citations

Thomas-Fermi Theory Revisited

1973 • 235 citations

Precise quasiparticle energies and Hartree-Fock bands of semiconductors and insulators

1988 • 234 citations

Molecular geometry and the Mulliken-Walsh molecular orbital model. Ab initio study

1974 • 230 citations

Electronic structure and vibrational frequency of Cr2

1983 • 227 citations

Density Functional Calculations for Atoms, Molecules and Clusters

1980 • 226 citations

Structure of sulfur clusters using simulated annealing: S2 to S13

1988 • 226 citations

Electronic Structures and Spectra of Triatomic Oxide Molecules

1942 • 224 citations

A Spin Dependent Version of the Langreth-Mehl Exchange-Correlation Functional

1985 • 224 citations

Study of the electronic structure of molecules. XXII. Correlation energy corrections as a functional of the Hartree-Fock type density and its application to the homonuclear diatomic molecules of the second row atoms

1974 • 220 citations

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

1980 • 219 citations

Density-Functional Treatment of an Exactly Solvable Semiconductor Model

1986 • 216 citations

Relativistic contributions to the low-lying excitation energies and ionization potentials of the transition metals

1981 • 212 citations

Local-density Hartree–Fock theory of electronic states of molecules with self-interaction correction

1984 • 211 citations

Perturbation treatment of correlations in transition metals

1980 • 202 citations

Self-interaction correction for density-functional theory of electronic energy bands of solids

1983 • 192 citations

Studies in Mathematical Physics

1973 • 188 citations

Theory of the Spin Susceptibility of an Inhomogeneous Electron Gas via the Density Functional Formalism

1975 • 184 citations

Perturbation Energy Coefficients and Ionization Potentials of the Ground State of Three- to Ten-Electron Isoelectronic Atomic Series

1962 • 181 citations

Advances in the theory of one-electron energy states

1977 • 181 citations

Computational complexity of the ground-state determination of atomic clusters

1985 • 180 citations

Total-energy differences: Sources of error in local-density approximations

1985 • 179 citations

Dynamical Correlation Effects on the Quasiparticle Bloch States of a Covalent Crystal

1980 • 179 citations

Theory of quasiparticle energies in alkali metals

1987 • 176 citations

Localization in the self-interaction-corrected density-functional formalism

1988 • 176 citations

Density-functional theory with self-interaction correction: Application to the lithium moleculea)

1985 • 174 citations

The structure of selenium clusters — Se3 TO Se8

1987 • 172 citations

The Single-Particle Density in Physics and Chemistry

1988 • 172 citations

Calculated electron affinities of the elements

1982 • 171 citations

Configuration-interaction study of atoms. I. Correlation energies of B, C, N, O, F, and Ne

1974 • 171 citations

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

1979 • 169 citations

Study of the electron gas approximation

1974 • 165 citations

Variational Quantum Monte Carlo Nonlocal Pseudopotential Approach to Solids: Cohesive and Structural Properties of Diamond

1988 • 165 citations

Novel pseudo-Hamiltonian for quantum Monte Carlo simulations

1989 • 159 citations

Molecular bonding in Group IIA dimers Be2–Ba2

1979 • 159 citations

Morphology and statistical statics of simple microclusters

1983 • 159 citations

Magnetic and cohesive properties from canonical bands (for transition metals)

1976 • 158 citations

Theoretical study of small silicon clusters: Cyclic ground state structure of Si3

1985 • 157 citations

The role of single-particle density in chemistry

1981 • 156 citations

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

1980 • 155 citations

The time complexity of maximum matching by simulated annealing

1988 • 154 citations

Metal-Metal Bonding in Cr-Cr and Mo-Mo Dimers: Another Success of Local Spin-Density Theory

1983 • 152 citations

Density Functional Methods:Theory and Applications

1984 • 152 citations

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

1977 • 150 citations

The bond length of chromium dimer

1982 • 150 citations

Method for calculating the electronic structures of large molecules; helical polymers

1987 • 149 citations

Laser vaporization of beryllium: Gas phase spectrum and molecular potential of Be2

1984 • 144 citations

Muffin-tin orbitals and the total energy of atomic clusters

1977 • 143 citations

Exchange and correlation in inhomogeneous electron systems

1977 • 141 citations

Ground-state properties of diamond

1981 • 140 citations

The role of model systems in the few‐body reduction of the N‐fermion problem

1978 • 140 citations

Interstitial-sphere linear muffin-tin orbital structural calculations for C and Si

1984 • 139 citations

Potentials, band structures, and Fermi surfaces in the noble metals

1981 • 135 citations

Excess-path-length distribution of fast charged particles

1987 • 135 citations

Modified Generalized Valence-Bond Method: A Simple Correction for the Electron Correlation Missing in Generalized Valence-Bond Wave Functions; Prediction of Double-Well States for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Cr</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:…

1985 • 129 citations

Formation of Stable Molecules within the Statistical Theory of Atoms

1967 • 127 citations

Statistical Behavior of Atomic Energy Levels: Agreement with Random-Matrix Theory

1983 • 127 citations

Full CI results for Be2 and (H2)2 in large basis sets

1983 • 125 citations

Theoretical Calculation of the Potential Curves of the Be2 Molecule

1967 • 125 citations

Kohn-Sham exchange potential exact to first order in ρ(K→)/<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>ρ</mml:mi></mml:mrow><mml:mrow><mml:mn>0</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

1985 • 124 citations

333. Dissociation energies of diatomic molecules of the transition elements. (II). Titanium, chromium, manganese and cobalt

1965 • 124 citations

Influence of an improved local-spin-density correlation-energy functional on the cohesive energy of alkali metals

1980 • 123 citations

Bonding in the first-row diatomic molecules within the local spin-density approximation

1982 • 122 citations

A statistical exchange approximation for localized electrons

2009 • 120 citations

Energies of atoms with nonspherical charge densities calculated with nonlocal density-functional theory

1987 • 119 citations

The binding energy of the ground state of Be2

1983 • 118 citations

Electron correlation in small metal clusters. Application of a theory of self-consistent electron pairs to the Be4 system

1976 • 117 citations

Cu and Ag as one-valence-electron atoms: CI results and quadrupole corrections for Cu2, Ag2, CuH, and AgH

1984 • 116 citations

Local-density approximation for dynamical correlation corrections to single-particle excitations in insulators

1984 • 112 citations

The "sextuple" bond of chromium dimer

1981 • 112 citations

The fermi surface of CeSn3 and LaSn3

1982 • 111 citations

Explicit estimation of ground-state kinetic energies from electron densities

1986 • 110 citations

On correlation in the first row transition metal atoms

1982 • 109 citations

On the electronic spectrum of the Mo2 molecule observed after flash photolysis of Mo(CO)6

1978 • 109 citations

Electron removal energies in Kohn-Sham density-functional theory

1982 • 108 citations

The ground state of Si3, two near degenerate isomers

1985 • 108 citations

Accurate ab initio calculations on the singlet-triplet separation in methylene

1978 • 107 citations

Total Energy in the Multiple Scattering Formalism: Application to the Water Molecule

1972 • 104 citations

Determination of the Dissociation Energy of the Cr₂ Molecule

1987 • 100 citations

Gradient expansion of the atomic kinetic energy functional

1976 • 100 citations

Experimental bulk electronic properties of ferromagnetic iron

1984 • 100 citations

Electron correlation and the band gap in ionic crystals

1985 • 100 citations

Theoretical evidence for multiple 3d bondig in the V2 and Cr2 molecules

1983 • 98 citations

Inequivalence of the physical and Kohn-Sham Fermi surfaces

1988 • 98 citations

Hydrogen Chemisorption by the Spin-density Functional Formalism. I

1975 • 98 citations

Density functional theory and the von Weizsacker method

1971 • 97 citations

On the Stability of the S ₈ Molbcule and the Structure of Fibrous Sulfur

1949 • 97 citations

Cluster Study of the Interaction of a Water Molecule with an Aluminum Surface

1984 • 97 citations

The spin‐density‐functional formalism for quantum mechanical calculations: Test on diatomic molecules with an efficient numerical method

1976 • 92 citations

Energetics of Surface Multilayer Relaxation on W (001): Evidence for Short-Range Screening

1984 • 92 citations

Hartree-fock values of energies, interaction constants, and atomic properties for the groundstates of the negative ions, neutral atoms, and first four positive ions from helium to krypton

1971 • 91 citations

A new approximation method for electron systems

1978 • 90 citations

What can be learned about highTc from local density theory?

1988 • 89 citations

Analysis of the Electronic Exchange in Atoms

1972 • 88 citations

LCAO local-spin-density and Xα calculations for Cr₂and Mo₂

1984 • 88 citations

A non-local approximation to the exchange energy of the non-homogeneous electron gas

1977 • 88 citations

Calculation of the total energy in the multiple scattering-Xα method. II. Numerical technique and results

1974 • 88 citations

The calculation of intermolecular forces. A critical examination of the Gordon-Kim model

1978 • 88 citations

Energy surfaces of low-lying states of O3 and SO2

1985 • 87 citations

Exchange and correlation energy in a nonuniform fermion fluid

1986 • 85 citations

Self-interaction correction to the local density Hartree-Fock atomic calculations of excited and ground states

1983 • 85 citations

Equilibrium Geometries and Electronic Structures of Small Sodium Clusters

1984 • 85 citations

Nonlocal-density-functional approximation for exchange and correlation in semiconductors

1984 • 84 citations

A combined density functional and configuration interaction method

1988 • 84 citations

Fermi surface of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">UPt</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>within the local-density approximation

1987 • 84 citations

The exchange and correlation energy at a metal surface

1975 • 84 citations

Gradient expansion of the exchange-energy density functional: Effect of taking limits in the wrong order

1988 • 82 citations

The structure of Si2C and Si3

1985 • 81 citations

Rigorous formulation of Slater’s transition-state theory for excited states

1985 • 80 citations

Absorption spectra of matrix-isolated alkaline earth metal diatomic molecules

1977 • 78 citations

An application of correlation energy density functionals to atoms and molecules

1986 • 77 citations

Image Plane for Surface Potential

1986 • 76 citations

Density functional theory of 3d-transition element atoms

1978 • 74 citations

Exchange and correlation in atoms, molecules and solids

1976 • 73 citations

Studies in Inorganic Chemistry

1984 • 73 citations

An improved self-interaction-corrected local spin density functional for atoms

1983 • 72 citations

Extensions of the LSD approximation in density functional calculations

1980 • 72 citations

Beryllium dimer, a critical test case of <scp>MBPT</scp> and <scp>CI</scp> methods

1978 • 71 citations

Beyond the random-phase approximation in nonlocal-density-functional theory

1986 • 70 citations

Sulfur and selenium helices: Structure and electronic properties

1988 • 69 citations

Self-consistent electronic structures of polyacetylene

1986 • 69 citations

Electron correlation and density-functional methods

1987 • 68 citations

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

1979 • 66 citations

Configuration interaction calculation of the potential curves for the C3 molecule in its ground and lowest-lying Πu states

1977 • 66 citations

Exact electron-gas response functions at high density

1987 • 63 citations

Anti-Ferromagnetic Moment Formation in the Self-Interaction-Corrected Density Functional Formalism

1988 • 63 citations

Valence Forces in Lithium and Beryllium

1931 • 63 citations

Local Spin-Density Description of Multiple Metal-Metal Bonding:<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Mo</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Cr</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub…

1983 • 63 citations

Experimental<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>E</mml:mi><mml:mo>(</mml:mo><mml:mrow><mml:mrow><mml:mover><mml:mrow><mml:mi mathvariant="normal">k</mml:mi></mml:mrow><mml:mrow><mml:mo>→</mml:mo></mml:mrow></mml:mover></mml:mrow></mml:mrow><mml:mo>)</mml:mo></mml:math>dispersions for the Zn<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>3</mml:mn><mml:mi>d</mml:mi></mml:math>states: Evidence for itinerant character

1980 • 63 citations

Thomas-Fermi approach to diatomic systems. I. Solution of the Thomas-Fermi and Thomas-Fermi-Dirac-Weizsäcker equations

1979 • 63 citations

Bending Frequency of the C3 Molecule

1972 • 63 citations

Metal surface properties in the linear potential approximation

1977 • 61 citations

Study of the density gradient expansion for the kinetic energy

1977 • 61 citations

Force and virial formula in the linear combination of atomic orbitals<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>method and its application to oxygen chemisorption on the Al(111) and Mg(0001) surfaces

1984 • 61 citations

Total energy of metallic lithium

1983 • 61 citations

Difference between the quasiparticle and the Kohn-Sham-Fermi surfaces

1988 • 61 citations

f-Type functions in the orbital basis for calculating molecular interactions involving d electrons Cr2 and Mo2

1983 • 60 citations

Theory of acoustic attenuation in a concentrated paramagnetic crystal: spin 1/2 system

1972 • 60 citations

Force calculations in the density functional formalism

1981 • 58 citations

Nonlocal density functionals: Comparison with exact results for finite systems

1986 • 55 citations

Discontinuity of the exchange-correlation potential in density functional theory

1987 • 55 citations

Ab initio MRD CI calculations for the electron spectrum of the C3 radical

1978 • 53 citations

Total energies in Se. III. Defects in the glass

1983 • 53 citations

Some tests of an approximate density functional for the ground-state kinetic energy of a fermion system

1988 • 53 citations

On the nature of the bonding in Cu2—an ab initio viewpoint

1983 • 52 citations

Rigorous formulation of the Kohn and Sham theory

1984 • 52 citations

Ab-initio calculation of van der waals constants (C6, C8, C10) for two-valence-electron atoms, including correlation effects

1976 • 52 citations

Correlated Hartree-Fock energy bands for diamond

1975 • 51 citations

Hartree-Fock, correlation and term energies of valence excited states of atoms and ions of the second row of the periodic table

1970 • 51 citations

Self-interaction corrections in the density functional formalism

1981 • 51 citations

Nonempirical calculations on diatomic transition metals. II. <scp>RHF</scp> investigation of lowest closed‐shell states of homonuclear 3d transition‐metal dimers

1980 • 50 citations

Resonant photoemission shake-up and Auger processes at the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>3</mml:mn><mml:mi>p</mml:mi></mml:math>photothreshold in Ga and GaP

1980 • 50 citations

Self-consistent weighted-density approximation for the electron gas. I. Bulk properties

1988 • 50 citations

Local asymptotic gradient corrections to the energy functional of an electron gas

1985 • 50 citations

Self-interaction-correction theory for density functional calculations of electronic energy bands for the lithium chloride crystal

1984 • 49 citations

Spectroscopic studies of the SO2 discharge system. I. The microwave spectrum and structure of S2O

1974 • 49 citations

Atomic multiplet structures obtained from Hartree-Fock, statistical exchange and local spin density approximations

1980 • 49 citations

Augmented Gaussian-orbital basis for atomic-cluster calculations within the density-functional formalism: Application to<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Cu</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

1983 • 47 citations

Nonlocal density approximation to exchange and correlation in self-consistent bandstructure calculations: Application to Cu

1984 • 47 citations

Density functional approximation for the quasiparticle properties of simple metals. II. Application to Li, Rb and Cs

1980 • 47 citations

Multiplet structure and charge distributions in silicon and germanium dimers

1978 • 46 citations

Investigations of nonlocal exchange and correlation effects in metals via the density-functional formalism

1974 • 45 citations

Bonding trends in the group-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="normal">IV</mml:mi><mml:mi>A</mml:mi></mml:math>dimers<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><…

1979 • 44 citations

Nonlocal exchange and correlation and semiconductor band structure

1983 • 43 citations

Damped-Core Quantum Monte Carlo Method: Effective Treatment for Large-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>Z</mml:mi></mml:math>Systems

1988 • 43 citations

Nonlocal density approximation to exchange in relativistic-augmented-plane-wave band-structure calculations and consistent interpretation of photoemission data on Rh(110)

1981 • 43 citations

Cluster studies of CO adsorption

1981 • 43 citations

Quantum theory of atomic structure. Vol. II

1960 • 42 citations

Screened-exchange plus Coulomb-hole correlated Hartree-Fock energy bands for LiF

1975 • 41 citations

Unlinked cluster and relativistic contributions to the bonding in Cu2

1985 • 41 citations

Kohn-Sham Self-Consistent Calculation of the Structure of Metallic Sodium

1972 • 41 citations

The cohesive energies of transition metals

1956 • 41 citations

Orbital forces and chemical bonding in density-functional theory: Application to first-row dimers

1986 • 40 citations

Nonlocal density approximation to exchange and correlation: Ground state properties of solid copper and vanadium

1984 • 40 citations

Energy Surfaces of Polymeric Sulfur: Structure and Electronic Properties

1986 • 38 citations

Density-functional formalism: Sources of error in local-density approximations

1985 • 38 citations

An Extended Thomas-Fermi-Dirac Theory for Diatomic Molecule

1971 • 38 citations

Total energies in Se. I. The trigonal crystal

1983 • 37 citations

"Thomas-Fermi-pseudopotential" approach for calculating the static properties of simple metals

1980 • 36 citations

Electronic structure and bonding in the ground state of Cu2

1985 • 36 citations

Energy surfaces for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Si</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>: A comparative study

1985 • 36 citations

Energy differences using an accurate local density functional

1982 • 36 citations

Nonlocal Exchange and Correlation Effects on the Fermi Surface of Metals

1974 • 35 citations

Theoretical studies of molecular ions: Be−2

1976 • 35 citations

<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>,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Cr</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>, and the symmetry dilemma

1983 • 34 citations

Mass Spectrometric Determination of the Dissociation Energies of CuTb(g), CuDy(g), and CuHo(g)

1979 • 34 citations

Low-lying states of thiozone, S3

1986 • 33 citations

Molecular Correlation Energies Obtained with a Nonlocal Density Functional

1984 • 32 citations

A comparative study of the molecules Cu2 and Ag2 by all electron ab initio HF–CI methods

1983 • 32 citations

Self-consistent, first principles calculations of the electronic structures of a linear, infinite carbon chain

1986 • 31 citations

A non-Gaussian theory of rubberlike elasticity based on rotational isomeric state simulations of network chain configurations. III. Networks prepared from the extraordinarily flexible chains of polymeric sulfur and polymeric selenium

1984 • 31 citations

Electrostatic energy minimisation by simulated annealing

1985 • 31 citations

The Description of Molecular Structure

1975 • 30 citations

Correlation effects and the bonding in Mo₂ and Cr₂

1982 • 30 citations

Magnetic ground state of metallic hydrogen and lithium in the low-density limit

1986 • 30 citations

Effect of Langreth-Mehl gradient correction on transition-metal band structures: Copper and vanadium

1983 • 29 citations

Towards a better understanding of low-energy excitations in heavy-fermion systems

1988 • 29 citations

Energy surfaces and structure of S7O

1989 • 29 citations

The dissociation energy of Cu2; Do we want to perform multi-reference singles and doubles cls on i%iany-electron systems?

1983 • 29 citations

The Cohesive Energy and Charge-Density Form Factors of Beryllium as a Test on the Langreth–Perdew–Mehl Approximation

1985 • 28 citations

A theoretical investigation of the bond length of dichromium

1983 • 28 citations

Non-local exchange and correlation effects on the fermi surface of lithium

1975 • 28 citations

Mathematics Applied to Science

1988 • 28 citations

Cluster studies of CO adsorption

1982 • 28 citations

Quantum Chemistry. An Introduction.

1957 • 26 citations

On the nature of the bonding in Cu2—a Comment

1983 • 26 citations

Chemical bond as a test of density-gradient expansions for kinetic and exchange energies

1988 • 26 citations

Inhomogeneity corrections to the ground-state properties of itinerant ferromagnets

1977 • 26 citations

A new density functional for fractionally occupied orbital systems with application to ionization and transition energies

1987 • 25 citations

Electronic structure of UPd3 — A localized f compound

1987 • 24 citations

Chemical binding in small molecules by the spin-density-functional formalism

2009 • 24 citations

Self-consistent weighted-density approximation for the electron gas. II. The metal surface

1988 • 23 citations

Correction for Self-interaction in the Thomas-Fermi Potential with Application to f Electrons in Atoms

1962 • 23 citations

Charge transfer in binary alloys and to impurities in iron

1977 • 22 citations

Electron density profiles at charged metal surfaces in the weighted density approximation

1987 • 22 citations

First principles investigation on the validity of the peierls mechanism for the dimerization energy of trans-polyacetylene

1987 • 21 citations

Analysis of covalent bonding by nonergodic Thomas–Fermi theory

1987 • 20 citations

Comparison of group IA and group IB homonuclear clusters

1985 • 18 citations

Prediction of the Fermi surface as a test of density-functional approximations to the self - energy

1976 • 18 citations

Theory of 3-D structure and intrinsic defects of transpolyacetylene

1989 • 18 citations

Nonlocal density functional for the exchange and correlation energy of electrons

1986 • 18 citations

Energy surfaces of low-lying states of C3

1985 • 18 citations

Self-energy corrections to the local density band structure of semiconductors and insulators

1986 • 17 citations

Density functional description of molecular bonding within the local spin density approximation

1986 • 17 citations

A local density functional description of the properties of UPt3

1985 • 17 citations

Electronic structure of sos - a comparison with O3, SO2, and S3

1986 • 16 citations

Density functional-pseudopotential approach to the heat of formation in alloys of alkali metals

1981 • 16 citations

Accuracy of the Hartree-Fock and Local Density Approximations for Electron Densities: A study for Light Atoms

1983 • 14 citations

Small and large wave-vector behavior for the structure factor of an interacting non-uniform electron gas: A reply

1982 • 14 citations

Inhomogeneity corrections to the Thomas-Fermi-Dirac model of rare-gas diatomic systems

1979 • 13 citations

Volume Dependence of the Bulk Modulus in Alkali Metals

1981 • 13 citations

Partial Pressure Contributions to the Equation of State of Alkali Metals

1980 • 13 citations

Electron density description of atoms and molecules

1981 • 13 citations

Total energies in Se. II. Vacancy in the crystal

1983 • 12 citations

Binding energy calculations for metal aggregates

1979 • 11 citations

Semi-statistical model for metals

1977 • 11 citations

The intrinsic energy gap of crystalline trans-polyacetylene

1989 • 9 citations

Solution of the Thomas-Fermi equation for triatomic systems

1978 • 8 citations

Density functional-pseudopotential calculation of the heat of formation of disordered solid alkaline-earth alloys

1982 • 4 citations

Langreth and Vosko Reply

1988 • 4 citations

Comment on "Exact Electron-Gas Response Functions at High Density"

1988 • 3 citations