Density functional calculations for atoms in the first transition series

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

1981 • 19,782 citations

Ground State of the Electron Gas by a Stochastic Method

1980 • 13,746 citations

Atomic energy levels

1965 • 5,224 citations

Gaussian Basis Set for Molecular Wavefunctions Containing Third-Row Atoms

1970 • 3,336 citations

Calculated Electronic Properties of Metals

1978 • 2,787 citations

The Theory of Atomic Spectra

1935 • 2,476 citations

A technique for relativistic spin-polarised calculations

1977 • 2,219 citations

Localized Atomic and Molecular Orbitals

1963 • 1,526 citations

Quantum theory of atomic structure

1961 • 1,152 citations

Total-energy all-electron density functional method for bulk solids and surfaces

1982 • 989 citations

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

1977 • 961 citations

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

1978 • 748 citations

Microscopic Theory of the Phase Transformation and Lattice Dynamics of Si

1980 • 504 citations

Local-density theory of multiplet structure

1979 • 364 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

Density Functional Calculations for Atoms, Molecules and Clusters

1980 • 226 citations

Vibrational Frequencies and Structural Properties of Transition Metals via Total-Energy Calculations

1982 • 225 citations

Calculated electron affinities of the elements

1982 • 171 citations

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

1979 • 169 citations

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

1983 • 152 citations

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

1977 • 150 citations

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

1982 • 122 citations

Nature of Mo-Mo and Cr-Cr Multiple Bonds: A Challenge for the Local-Density Approximation

1982 • 118 citations

Electronic structure of transition-atom impurities in semiconductors: Substitutional<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>impurities in silicon

1983 • 94 citations

Density functional theory of 3d-transition element atoms

1978 • 74 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

Total energy of metallic lithium

1983 • 61 citations

Self-interaction correction for energy band calculations: Application to LiCl

1982 • 57 citations

Self-consistent second-order perturbation treatment of multiplet structures using local-density theory

1981 • 54 citations

Self-interaction corrections in the density functional formalism

1981 • 51 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

Orbital self-interaction in Hartree-Fock and density functional theories

1982 • 10 citations

The self-interaction-corrected local spin density approximation. a case of too much correlation

1983 • 7 citations