Combination of pseudopotentials and density functionals

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Atomic Structure Calculations

1964 • 4,027 citations

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

1976 • 3,562 citations

Gaussian-Type Functions for Polyatomic Systems. II

1969 • 3,222 citations

New Method for Calculating Wave Functions in Crystals and Molecules

1959 • 1,207 citations

A theoretical method to determine atomic pseudopotentials for electronic structure calculations of molecules and solids

1975 • 885 citations

PNO–CI and CEPA studies of electron correlation effects. III. Spectroscopic constants and dipole moment functions for the ground states of the first-row and second-row diatomic hydrides

1975 • 529 citations

The model potential for positive ions

1965 • 494 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

Computational experience with quadratically convergent minimisation methods

1970 • 341 citations

Non-empirical pseudopotentials for molecular calculations

1977 • 334 citations

Direct Observation of the Infrared Torsional Spectrum of C2H6, CH3CD3, and C2D6

1968 • 265 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

First-principles nonlocal-pseudopotential approach in the density-functional formalism: Development and application to atoms

1978 • 199 citations

Atomic energy levels and Grotrian diagrams

1976 • 171 citations

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

1960 • 157 citations

Exchange and correlation in inhomogeneous electron systems

1977 • 141 citations

The Structure of Rhombic Sulphur

1935 • 122 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

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

1979 • 112 citations

�ber die metallische Bindung

1935 • 95 citations

Energy-Term Calculations with Hellmann-Type Pseudopotential

1965 • 94 citations

A b i n i t i o effective core potentials for molecular calculations. II. All-electron comparisons and modifications of the procedure

1978 • 79 citations

Das Kombinierte N�herungsverfahren

1968 • 67 citations

Atomic and molecular calculations with the model potential method. IV

1976 • 62 citations

Accuracy and limitations of the pseudopotential method

1974 • 61 citations

Atomic and Molecular Calculations with the Pseudopotential Method. III. The Theory of Li2, Na2, K2, LiH, NaH, and KH

1968 • 57 citations

Pseudopotential SCF method for valence-only molecular calculations

1975 • 49 citations

A general pseudopotential model for molecules with many valence electrons

1975 • 38 citations

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

1977 • 33 citations

Accuracy and limitations of the pseudopotential method

1977 • 30 citations

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

1977 • 28 citations

A comparison of semi-local and non-local pseudo-potential techniques: calculations on Fe and FeH⁺

1979 • 24 citations

First-principles pseudopotential in the local-density-functional formalism

1979 • 16 citations

On the first principles Hartree—Fock and local density pseudopotentials

1978 • 16 citations

Ab-initio and pseudo-potential calculations on some first, second and third row molecules. A comparative study

1978 • 15 citations

The general form of pseudopotential operators

1971 • 13 citations