Derivation of force theorems in density-functional theory: Application to the full-potential LMTO method

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Unified Approach for Molecular Dynamics and Density-Functional Theory

1985 • 10,277 citations

The density functional formalism, its applications and prospects

1989 • 3,845 citations

Forces in Molecules

1939 • 3,570 citations

Pseudopotentials that work: From H to Pu

1982 • 3,300 citations

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

1969 • 2,327 citations

Simplified method for calculating the energy of weakly interacting fragments

1985 • 962 citations

Fast full-potential calculations with a converged basis of atom-centered linear muffin-tin orbitals: Structural and dynamic properties of silicon

1989 • 509 citations

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

1991 • 341 citations

Augmented-plane-wave forces

1990 • 159 citations