Cohesive properties of crystalline solids by the generalized gradient approximation

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Inhomogeneous Electron Gas

1964 • 48,242 citations

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

1981 • 19,782 citations

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

1986 • 17,918 citations

Introduction to Solid State Physics

1953 • 14,116 citations

Ground State of the Electron Gas by a Stochastic Method

1980 • 13,746 citations

Norm-Conserving Pseudopotentials

1979 • 4,047 citations

Atomic Structure Calculations

1964 • 4,027 citations

Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation

1986 • 4,006 citations

The density functional formalism, its applications and prospects

1989 • 3,845 citations

Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism

1976 • 3,562 citations

On the Interaction of Electrons in Metals

1934 • 2,793 citations

Special Points in the Brillouin Zone

1973 • 1,968 citations

Momentum-space formalism for the total energy of solids

1979 • 1,437 citations

First-Principles Theory of Quasiparticles: Calculation of Band Gaps in Semiconductors and Insulators

1985 • 1,308 citations

Beyond the local-density approximation in calculations of ground-state electronic properties

1983 • 1,156 citations

A Note on the Quantum-Mechanical Perturbation Theory

1951 • 924 citations

Universal Binding Energy Curves for Metals and Bimetallic Interfaces

1981 • 769 citations

First-principles calculation of the equilibrium ground-state properties of transition metals: Applications to Nb and Mo

1983 • 561 citations

Accurate Density Functional for the Energy: Real-Space Cutoff of the Gradient Expansion for the Exchange Hole

1985 • 468 citations

Correlation Energy of an Electron Gas with a Slowly Varying High Density

1968 • 415 citations

Easily Implementable Nonlocal Exchange-Correlation Energy Functional

1981 • 320 citations

First-principles linear combination of atomic orbitals method for the cohesive and structural properties of solids: Application to diamond

1984 • 253 citations

A Spin Dependent Version of the Langreth-Mehl Exchange-Correlation Functional

1985 • 224 citations

Total-energy calculations for Si with a first-principles linear-combination-of-atomic-orbitals method

1982 • 159 citations

Empirical tight-binding force model for molecular-dynamics simulation of Si

1989 • 126 citations

Energies of atoms with nonspherical charge densities calculated with nonlocal density-functional theory

1987 • 119 citations

First-Principles Calculation of Surface Phonons on the Al(110) Surface

1986 • 111 citations

Ab initiocalculation of the static structural properties of Al

1981 • 103 citations

Ab initiocalculation of phonon frequencies of Al

1982 • 86 citations

Condensed Matter Theories

1988 • 78 citations

Beyond the random-phase approximation in nonlocal-density-functional theory

1986 • 70 citations

Application of a general self-consistency scheme in the linear combination of atomic orbitals formalism to the electronic and structural properties of Si and W

1986 • 67 citations

Molecular-dynamics study of anharmonic effects in silicon

1989 • 58 citations

The Cohesive Energy and Charge-Density Form Factors of Beryllium as a Test on the Langreth–Perdew–Mehl Approximation

1985 • 28 citations

Nonlocality in the density-functional description of bonding in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Li</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></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">N</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></…

1988 • 28 citations

Total energy method for solids and solid surfaces

1984 • 24 citations