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

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

The algebraic eigenvalue problem

1966 • 2,137 citations

Theory of Intermolecular Forces

1969 • 1,766 citations

Self-Consistent Model of Hydrogen Chemisorption

1969 • 1,553 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

One-Particle Properties of an Inhomogeneous Interacting Electron Gas

1966 • 958 citations

Self-Consistent-Field<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>Cluster Method for Polyatomic Molecules and Solids

1972 • 891 citations

Discrete Variational Method for the Energy-Band Problem with General Crystal Potentials

1970 • 845 citations

Quantum theory of molecules and solids

1975 • 803 citations

Inhomogeneous Electron Gas

1973 • 786 citations

Wave functions of the hydrogen molecular ion

1953 • 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

Theory of intermolecular forces

1969 • 556 citations

Electronic Structure of Diatomic Molecules. III. A. Hartree—Fock Wavefunctions and Energy Quantities for N2(X1Σg+) and N2+(X2Σg+, A2Πu, B2Σu+) Molecular Ions

1966 • 459 citations

Self-consistent molecular Hartree—Fock—Slater calculations II. The effect of exchange scaling in some small molecules

1973 • 403 citations

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

1974 • 336 citations

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

1966 • 279 citations

Theory of Chemisorption

1972 • 203 citations

On the use of overllapping spheres in the SCF Xα scattered-wave method

1973 • 152 citations

Electronic Structure of Atoms and Molecules

2009 • 128 citations

Induced covalent bond mechanism of chemisorption

1971 • 120 citations

Calculation of the total energy in the multiple scattering-Xα method. I. General theory

1974 • 92 citations

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

1974 • 88 citations

Scattering Model of Molecular Electronic Structure

1969 • 70 citations

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

1967 • 68 citations

Improved Molecular Orbitals (Computations on H2)

1958 • 52 citations

Screening in a spin-polarized electron liquid

1972 • 49 citations

Future prospects for the Xα method

2009 • 37 citations

The SCF-Xα Scattered-Wave Method

1973 • 34 citations

Advantages of a Nonharmonic-Oscillator Analysis of Molecular Vibrations

1974 • 34 citations

Scattering Model of Molecular Electronic Structure

1969 • 16 citations

Rydberg states in H2O

1973 • 15 citations

Non-muffin-tin charge density corrections to multiple-scattering-Xα-method

2009 • 12 citations

Quantum Chemistry. Theory of Geometries and Energies of Small Molecules

1973 • 4 citations