On the first principles Hartree—Fock and local density pseudopotentials

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Inhomogeneous Electron Gas

1964 • 48,242 citations

Electron correlations in narrow energy bands

1963 • 6,300 citations

An Extended Hückel Theory. I. Hydrocarbons

1963 • 4,551 citations

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

1976 • 3,562 citations

Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure

1973 • 3,081 citations

Correlation Energy of an Electron Gas at High Density

1957 • 1,383 citations

New Method for Calculating Wave Functions in Crystals and Molecules

1959 • 1,207 citations

The self-consistent field for molecules and solids

1974 • 1,056 citations

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

1975 • 885 citations

The screened model potential for 25 elements

1965 • 867 citations

Accurate Numerical Method for Calculating Frequency-Distribution Functions in Solids

1966 • 795 citations

Self-Consistent-Field Wave Functions for Hole States of Some Ne-Like and Ar-Like Ions

1965 • 699 citations

Electron Correlations at Metallic Densities. IV

1970 • 691 citations

Correlation Energy of a Free Electron Gas

1958 • 592 citations

The Fitting of Pseudopotentials to Experimental Data and Their Subsequent Application

1970 • 500 citations

The model potential for positive ions

1965 • 494 citations

Cancellation of Kinetic and Potential Energy in Atoms, Molecules, and Solids

1961 • 484 citations

A New Approximation Method in the Problem of Many Electrons

1935 • 483 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

A new computational approach to Slater’s SCF–Xα equation

1975 • 423 citations

An efficient numerical multicenter basis set for molecular orbital calculations: Application to FeCl4

1973 • 392 citations

Many-Particle Derivation of the Effective-Mass Equation for the Wannier Exciton

1966 • 364 citations

Atomic and molecular calculations with the model potential method. I

1974 • 339 citations

Contribution to the cohesive energy of simple metals: Spin-dependent effect

1974 • 336 citations

Non-empirical pseudopotentials for molecular calculations

1977 • 334 citations

The Pseudopotential Concept

1970 • 325 citations

Ab initioeffective potentials for use in molecular quantum mechanics

1974 • 183 citations

Self-consistent pseudopotential method for localized configurations: Molecules

1975 • 177 citations

Electronic Band Structure of Group IV Elements and of III-V Compounds

1963 • 172 citations

New Model Potential for Pseudopotential Calculations

1971 • 168 citations

Self-consistent numerical-basis-set linear-combination-of-atomic-orbitals investigation of the electronic structure and properties of Ti<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">S</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

1977 • 168 citations

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

1960 • 157 citations

Band Structure and Optical Properties of Diamond

1966 • 150 citations

Ab Initio Effective Potentials for Use in Molecular Calculations

1972 • 145 citations

Self-consistent numerical-basis-set linear-combination-of-atomic-orbitals model for the study of solids in the local density formalism

1977 • 144 citations

Muffin-tin orbitals and the total energy of atomic clusters

1977 • 143 citations

Self-Consistent Pseudopotential for Si

1973 • 141 citations

Electronic Structure of a Series of Metals

1963 • 128 citations

Ground-state electronic properties of diamond in the local-density formalism

1977 • 121 citations

Derivation and Analysis of the Pariser–Parr–Pople Model

1968 • 114 citations

Calculation of molecular ESCA spectra by the multiple-scattering-Xα method

1973 • 110 citations

Use of Pseudopotentials in Atomic-Structure Calculations

1968 • 108 citations

�ber die metallische Bindung

1935 • 95 citations

Atomic and Molecular Calculations with the Pseudopotential Method. II. Exact Pseudopotentials for Li, Na, K, Rb, Be+, Mg+, Ca+, Al++, Cu, and Zn+

1967 • 77 citations

Atomic and Molecular Calculations with the Pseudopotential Method. I. The Binding Energy and Equilibrium Internuclear Distance of the Na2 Molecule

1966 • 76 citations

Atomic and molecular calculations with the model potential method. II

1975 • 75 citations

Atomic and molecular calculations with the model potential method. III

1975 • 73 citations

Orthogonalized linear combinations of atomic orbitals: Application to the calculation of energy bands of Si III

1975 • 73 citations

ESCA: chemical shifts of K-shell electron binding energies for first-row atoms in molecules

1969 • 72 citations

Electronic States as Linear Combinations of Muffin-Tin Orbitals

1971 • 70 citations

Das Kombinierte N�herungsverfahren

1968 • 67 citations

Accuracy and limitations of the pseudopotential method

1974 • 61 citations

On pseudopotential and effective-potential SCF theory and its application to compounds of heavy elements

1975 • 60 citations

A direct test of the validity of the use of pseudopotentials in molecules

1968 • 56 citations

Self-consistent pseudopotential calculation of the electronic structure of Nb

1977 • 40 citations

Model potential calculations for ground and excited states of LiNa

1977 • 37 citations

Band Structure and Interband Optical Absorption in Diamond

1968 • 34 citations

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

1977 • 33 citations

Correlations in the one-dimensional Ising model with random coupling constants

1970 • 31 citations

Valence Electron Studies with Gaussian-Based Model Potentials and Gaussian Basis Functions. II. Discussion of the One-Valence-Electron Molecular Theory and Applications to Li2+, Na2+, and LiH+

1972 • 29 citations

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

1977 • 28 citations

Model pseudopotential open-shell LCAO-MO-SCF calculations on alkali metal trimers

1975 • 25 citations

A study of the Xαβ-exchange approximation on atoms for use in molecular and solid-state calculations

1975 • 16 citations

Die Alkalimetallmolek�le nach dem Kombinierten N�herungsverfahren (KN)

1969 • 16 citations

Pseudopotential calculations: some electronic properties of zinc dichloride

1977 • 15 citations

Angular momentum dependence of pseudopotentials: calculation of the potential curve for HF

1977 • 14 citations

A solid-state approach to SCF Xα molecular equations

1977 • 13 citations

Defect state model for localized excitations in LiF

1977 • 10 citations