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

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Spectra of diatomic molecules

1950 • 5,975 citations

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

1972 • 5,288 citations

Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure

1973 • 3,081 citations

Theory of Intermolecular Forces

1969 • 1,766 citations

Potential-Energy Curves for the X 1Σg+, b3Σu+, and C 1Πu States of the Hydrogen Molecule

1965 • 1,371 citations

Optimization of the Statistical Exchange Parameter<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>α</mml:mi></mml:math>for the Free Atoms H through Nb

1972 • 1,172 citations

Quantum theory of molecules and solids

1964 • 927 citations

Quantum theory of molecules and solids

1975 • 803 citations

Inhomogeneous Electron Gas

1973 • 786 citations

<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>1</mml:mn><mml:mi /><mml:mrow><mml:mmultiscripts><mml:mrow><mml:mi>S</mml:mi></mml:mrow><mml:mprescripts /><mml:mrow /><mml:mrow><mml:mn>1</mml:mn></mml:mrow><mml:mrow /><mml:mrow /></mml:mmultiscripts></mml:mrow></mml:math>and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>2</mml:mn><mml:mi /><mml:mrow><mml:mmultiscripts><mml:mrow><mml:mi>S</mml:mi></mml:mrow><mml:mprescripts /><…

1959 • 744 citations

Accurate Electronic Wave Functions for the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Molecule

1960 • 692 citations

<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>1</mml:mn><mml:mi /><mml:mrow><mml:mmultiscripts><mml:mrow><mml:mi>S</mml:mi></mml:mrow><mml:mprescripts /><mml:mrow /><mml:mrow><mml:mn>1</mml:mn></mml:mrow><mml:mrow /><mml:mrow /></mml:mmultiscripts></mml:mrow></mml:math>,<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mn>2</mml:mn><mml:mi /><mml:mrow><mml:mmultiscripts><mml:mrow><mml:mi>S</mml:mi></mml:mrow><mml:mprescripts /><…

1962 • 691 citations

Ab initio potential energy surface for linear H3

1973 • 522 citations

Pseudopotential Theory of Cohesion and Structure

1970 • 400 citations

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

1974 • 357 citations

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

1974 • 336 citations

The Pseudopotential Concept

1970 • 325 citations

The Conservation of Orbital Symmetry

1971 • 290 citations

Collective electron specific heat and spin paramagnetism in metals

1936 • 284 citations

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

1966 • 279 citations

Virial Theorem in Self-Consistent-Field Calculations

1971 • 164 citations

Ab Initio SCF–MO–CI Calculations for H−, H2, and H3+ Using Gaussian Basis Sets

1970 • 131 citations

Nonlinear, Self-Consistent Theory of Proton Screening in Metals Applied to Hydrogen in Al and Mg

1974 • 127 citations

Dissociation Energies of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msup><mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">He</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow><mml:mo>(</mml:mo><mml:mrow><mml:msup><mml:mrow><mml:mi>X</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msup></mml:mrow><mml:mrow><mml:msup…

1971 • 111 citations

Generalized orbital description of the reactions of small molecules

1971 • 107 citations

Electrical Resistivity of Potassium from 1 to 25 °K

1971 • 100 citations

Local Exchange-Correlation Potentials and the Fermi Surface of Copper

1972 • 70 citations

Interaction Energy of Two Ground-State Helium Atoms at Small Internuclear Distances

1967 • 68 citations

Density-functional theory of magnetic instabilities in metals

1971 • 61 citations

Ionization potentials, experimental and theoretical, of the elements hydrogen to krypton

1971 • 60 citations

Exchange- and Correlation-Energy Calculations in Finite Systems

1971 • 53 citations

Improved Molecular Orbitals (Computations on H2)

1958 • 52 citations

Screening in a spin-polarized electron liquid

1972 • 49 citations

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

1972 • 41 citations

Nonlocal Exchange and Correlation Effects on the Fermi Surface of Metals

1974 • 35 citations

The SCF-Xα Scattered-Wave Method

1973 • 34 citations

Advantages of a Nonharmonic-Oscillator Analysis of Molecular Vibrations

1974 • 34 citations

Configuration-Interaction Study of the H3− System. II. Expanded Basis

1968 • 32 citations