Cu and Ag as one-valence-electron atoms: Pseudopotential results for Cu2, Ag2, CuH, AgH, and the corresponding cations

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

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

1980 • 19,673 citations

Molecular Spectra and Molecular Structure

1979 • 15,902 citations

Ground State of the Electron Gas by a Stochastic Method

1980 • 13,746 citations

Roothaan-Hartree-Fock atomic wavefunctions

1974 • 5,462 citations

Atomic energy levels

1965 • 5,224 citations

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

1976 • 3,562 citations

Gaussian basis sets for molecular calculations. The representation of 3d orbitals in transition-metal atoms

1977 • 1,971 citations

Binding energies in atomic negative ions

1975 • 1,526 citations

A multiconfiguration relativistic DIRAC-FOCK program

1975 • 1,512 citations

Relativistic Dirac-Fock expectation values for atoms with Z = 1 to Z = 120

1973 • 1,358 citations

A proper account of core-polarization with pseudopotentials: single valence-electron alkali compounds

1982 • 957 citations

Atomic and Molecular Polarizabilities-A Review of Recent Advances

1978 • 544 citations

A b i n i t i o effective core potentials: Reduction of all-electron molecular structure calculations to calculations involving only valence electrons

1976 • 451 citations

Non-empirical pseudopotentials for molecular calculations

1977 • 334 citations

Finite perturbation calculations for the static dipole polarizabilities of the first-row atoms

1976 • 326 citations

Relativistic effects on R e and D e in AgH and AuH from all-electron Dirac–Hartree–Fock calculations

1982 • 287 citations

Supersonic copper clusters

1983 • 272 citations

Pseudopotential calculations on Rb+2, Cs+2, RbH+, CsH+ and the mixed alkali dimer ions

1982 • 268 citations

Relativistic effects on bonding

1981 • 260 citations

Correlation energies in the spin-density functional formalism

1980 • 254 citations

On the calculation of correlation energies in the spin-density functional formalism

1978 • 253 citations

Finite perturbation calculation for the static dipole polarizabilities of the atoms Na through Ca

1976 • 252 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

All-electron relativistic calculations on silver hydride. An investigation of the Cowan-Griffin operator in a molecular species

1983 • 227 citations

On the reliability of semi-empirical pseudopotentials: simulation of Hartree-Fock and Dirac-Fock results

1983 • 196 citations

Densities, density-functionals and electron fluids

1982 • 187 citations

Dirac-Fock one-centre calculations. The molecules CuH, AgH and AuH including p-type symmetry functions

1976 • 176 citations

Effect of crystal fields and self-consistency on dipole and quadrupole polarizabilities of closed-shell ions

1979 • 174 citations

Density-functional theory of the correlation energy in atoms and ions: A simple analytic model and a challenge

1981 • 156 citations

Theoretical Electron Affinities for Some of the Alkali and Alkaline-Earth Elements

1968 • 155 citations

Inclusion of core-valence correlation effects in pseudopotential calculations. I. Alkali atoms and diatoms

1982 • 128 citations

Influence of an improved local-spin-density correlation-energy functional on the cohesive energy of alkali metals

1980 • 123 citations

Bulk properties or not: The electronic structure of small metal clusters

1981 • 121 citations

Perturbed Series in Line Spectra

1932 • 121 citations

Bonding between transition metal atoms. A b i n i t i o effective potential calculations of Cu2

1981 • 114 citations

Calculation of equilibrium geometries and ionization energies of sodium clusters up to Na8

1979 • 112 citations

Pseudopotential calculations for Na2+, Na and Na2−

1976 • 106 citations

Pseudo-potential calculation of atomic interactions

1970 • 88 citations

Gaussian basis sets for the transition metals of the first and second series

1981 • 82 citations

Pseudo-potential approach including relativistic effects

1978 • 79 citations

Electronic structure of small copper clusters. I

1982 • 79 citations

Electronic and geometric structural properties of the bare silver (Ag3) cluster and ions

1981 • 76 citations

Combination of pseudopotentials and density functionals

1981 • 74 citations

Theoretical study of the lowest states of CsH and Cs₂

1983 • 74 citations

On the nature of the bonding in Cu2

1982 • 72 citations

A combination of pseudopotentials and density functionals: Results for Linum+ and Knm+ clusters (n ≤ 4; m = 0, 1)

1983 • 71 citations

Structure and electronic properties of copper clusters. An Ab Initio LCAO–MO–SCF Study

1980 • 71 citations

A pseudopotential study of the iron-series transition metal hydrides

1981 • 69 citations

Alkali dimers ground-state calculations using pseudopotentials

1981 • 60 citations

A systematic preparation of new contracted Gaussian‐ type orbital sets. VII. <scp>MINI</scp>‐3, <scp>MINI</scp>‐4, <scp>MIDI</scp>‐3, and <scp>MIDI</scp>‐4 sets for transition metal atoms

1981 • 60 citations

An approximate treatment of intra-atomic correlation in Hartree-Fock calculations: the Hg₂(X¹Σ_g⁺) potential

1977 • 59 citations

Investigation of alkali-metal clusters with pseudopotential multireference double-excitation configuration interaction method

1982 • 56 citations

On the nature of the bonding in Cu2—an ab initio viewpoint

1983 • 52 citations

Nonempirical calculations on diatomic transition metals. II. <scp>RHF</scp> investigation of lowest closed‐shell states of homonuclear 3d transition‐metal dimers

1980 • 50 citations

Copper atom as a one-electron system: Theoretical study of Cu2 and CuH

1983 • 47 citations

On the reliability of semiempirical pseudopotentials: dipole polarisability of the alkali atoms

1982 • 46 citations

On relativistic contributions to the bonding in Cu2

1983 • 37 citations

Mass Spectrometric Determination of the Dissociation Energies of CuTb(g), CuDy(g), and CuHo(g)

1979 • 34 citations

Accuracy and limitations of the pseudopotential method

1977 • 30 citations

The dissociation energy of Cu2; Do we want to perform multi-reference singles and doubles cls on i%iany-electron systems?

1983 • 29 citations

Stability of small copper clusters: Cu3 and Cu4

1983 • 28 citations

Ab-initio calculation, using ab-initio pseudopotentials, of some electronic properties of ethane, methylsilane and disilane

1977 • 28 citations

Electronic structure of heavy metal diatomics from ab initio relativistic effective core potential studies

1980 • 26 citations

A pseudo-potential calculation of the bonding of copper in Cu₂ and CuCl

1978 • 26 citations

Minimal-basis-adapted pseudopotentials for transition metal atoms

1982 • 26 citations

Ab initioMRD CI calculations for ground and excited states of Cu₂molecule

1982 • 23 citations

Relativistic effects on the contribution of the local-spin-density correlation energy to ionization potentials

1983 • 23 citations

The correlated electron density of the Li atom — a test for density functionals and semi-empirical pseudopotentials

1982 • 20 citations

The interaction energies and polarizabilities of sodium fluoride, sodium chloride, and some alkali and halide ions pairs

1982 • 13 citations

Pseudopotential calculations including core-valence correlation: Alkali compounds

1983 • 13 citations

Pseudopotential calculations on P2, P2+, P4 and P4H+

1981 • 13 citations

Interactions of Cs⁺with Cs⁺

1981 • 9 citations

Pseudopotential calculations for hydrogen centers in ionic crystals

1982 • 5 citations

On the reliability of semiempirical pseudopotentials: the Ar VIII spectrum

1981 • 4 citations