New algorithm for the optimization of geometries in local density functional theory

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Inhomogeneous Electron Gas

1964 • 48,242 citations

Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes

1977 • 19,896 citations

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

1980 • 19,673 citations

Unified Approach for Molecular Dynamics and Density-Functional Theory

1985 • 10,277 citations

Principles for a direct <scp>SCF</scp> approach to <scp>LICAO</scp>–<scp>MO</scp>ab‐initio calculations

1982 • 703 citations

On first-row diatomic molecules and local density models

1979 • 627 citations

A new computational approach to Slater’s SCF–Xα equation

1975 • 423 citations

Analytical gradient of the linear combination of Gaussian-type orbitals—local spin density energy

1989 • 170 citations

Model potential calculations for second-row transition metal molecules within the local-spin-density method

1985 • 167 citations

The use of model potentials in molecular calculations. I

1982 • 118 citations

Simultaneous Relaxation of Nuclear Geometries and Electric Charge Densities in Electronic Structure Theories

1983 • 103 citations

On the singlet–triplet splitting in SiH2, GeH2, and SnH2. Local-spin-density calculations

1988 • 35 citations

Rate of self-consistent-field convergence in the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>X</mml:mi><mml:mi /><mml:mi>α</mml:mi></mml:math>method

1982 • 18 citations