Pseudopotentials that work: From H to Pu

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

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

Norm-Conserving Pseudopotentials

1979 • 4,047 citations

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

1976 • 3,562 citations

Explicit local exchange-correlation potentials

1971 • 3,266 citations

On the Interaction of Electrons in Metals

1934 • 2,793 citations

Nonlinear ionic pseudopotentials in spin-density-functional calculations

1982 • 2,226 citations

A technique for relativistic spin-polarised calculations

1977 • 2,219 citations

New Method for Calculating Wave Functions in Crystals and Molecules

1959 • 1,207 citations

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

1978 • 748 citations

Improved a b i n i t i o effective core potentials for molecular calculations

1979 • 726 citations

The Motion of the Spinning Electron

1926 • 702 citations

Non-singular atomic pseudopotentials for solid state applications

1980 • 562 citations

A relativistic density functional formalism

1979 • 538 citations

A New Method for Calculating Wave Functions in Crystals

1940 • 510 citations

Microscopic Theory of the Phase Transformation and Lattice Dynamics of Si

1980 • 504 citations

Self-Consistent-Field Dirac-Slater Wave Functions for Atoms and Ions. I. Comparison with Previous Calculations

1965 • 496 citations

Improved Pauli Hamiltonian for local-potential problems

1978 • 315 citations

Relativistic norm-conserving pseudopotential

1980 • 264 citations

Raising of Discrete Levels into the Far Continuum

1971 • 258 citations

A b i n i t i o effective core potentials including relativistic effects. I. Formalism and applications to the Xe and Au atoms

1977 • 239 citations

Relativistic norm-conserving pseudopotentials

1982 • 222 citations

Reformulation of the Screened Heine-Abarenkov Model Potential

1967 • 208 citations

Chemically Motivated Pseudopotential for Sodium

1973 • 208 citations

Ab initioeffective potentials for use in molecular quantum mechanics

1974 • 183 citations

Structural-energy calculations based on norm-conserving pseudopotentials and localized Gaussian orbitals

1981 • 167 citations

Crystal Potential and Energy Bands of Semiconductors. III. Self-Consistent Calculations for Silicon

1960 • 157 citations

AB initio effective core potentials including relativistic effects. A procedure for the inclusion of spin-orbit coupling in molecular wavefunctions

1981 • 148 citations

Spin Polarization and Atomic Geometry of the Si(111) Surface

1981 • 145 citations

Ab Initio Effective Potentials for Use in Molecular Calculations

1972 • 145 citations

Ground-state properties of diamond

1981 • 140 citations

Local pseudopotential theory for transition metals

1977 • 121 citations

Relativistic effects in a b i n i t i o effective core potentials for molecular calculations. Applications to the uranium atom

1978 • 120 citations

Self-Consistent Pseudopotential Calculations on Si(111) Unreconstructed and (2×1) Reconstructed Surfaces

1975 • 118 citations

Validity of the frozen-core approximation and pseudopotential theory for cohesive energy calculations

1980 • 114 citations

Relativistic one‐particle equation for electron states of heavy metals

1978 • 100 citations

Ground-state properties of GaAs and AlAs

1981 • 88 citations

Ab initioeffective potentials for silicon

1977 • 75 citations

Energy-band structure of solids from a perturbation on the “empty lattice”

1961 • 73 citations

Microscopic theory of the static structural properties and phase transformation of Ge

1981 • 55 citations

Contemporary pseudopotentials—Simple reliability criteria

1979 • 41 citations

Spin-dependent correlated atomic pseudopotentials

1980 • 34 citations

The use of pseudopotentials within local-density formalism calculations for atoms: Some results for the first row

1977 • 33 citations