Fractional occupations and density-functional energies and forces

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Inhomogeneous Electron Gas

1964 • 48,242 citations

Unified Approach for Molecular Dynamics and Density-Functional Theory

1985 • 10,277 citations

Forces in Molecules

1939 • 3,570 citations

Thermal Properties of the Inhomogeneous Electron Gas

1965 • 2,599 citations

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

1969 • 2,327 citations

Momentum-space formalism for the total energy of solids

1979 • 1,437 citations

Simplified method for calculating the energy of weakly interacting fragments

1985 • 962 citations

All-electron and pseudopotential force calculations using the linearized-augmented-plane-wave method

1991 • 341 citations

Statistical mechanics

1940 • 331 citations

Total-energy differences and eigenvalue sums

1985 • 283 citations

Pseudoenergies for simulations on metallic systems

1991 • 148 citations

Microscopic analysis of interatomic forces in transition metals with lattice distortions

1983 • 121 citations

The electrostatic calculation of molecular energies - II. Approximate wave functions and the electrostatic method

1954 • 115 citations

The electrostatic calculation of molecular energies - I. Methods of calculating molecular energies

1954 • 111 citations

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

1983 • 103 citations

Advances in Chemical Physics

1979 • 101 citations

Momentum-space formalism for the total energy of solids

1980 • 97 citations

First-principles molecular dynamics for metals

1989 • 45 citations