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

An efficient method for finding the minimum of a function of several variables without calculating derivatives

1964 • 4,391 citations

Atomic Shielding Constants

1930 • 2,758 citations

Atomic Screening Constants from SCF Functions

1963 • 2,375 citations

Ab Initio Computations in Atoms and Molecules

1965 • 1,526 citations

Atomic Screening Constants from SCF Functions. II. Atoms with 37 to 86 Electrons

1967 • 1,426 citations

Tables of Atomic Functions

1965 • 551 citations

The model potential for positive ions

1965 • 494 citations

A New Approximation Method in the Problem of Many Electrons

1935 • 483 citations

General Theory of Pseudopotentials

1962 • 396 citations

Atomic Shielding Parameters

1964 • 395 citations

Atomic and molecular calculations with the model potential method. I

1974 • 339 citations

The Pseudopotential Concept

1970 • 325 citations

Electronic Structure of Transition Metals. I. Quantum Defects and Model Potential

1973 • 270 citations

Ab initioeffective potentials for use in molecular quantum mechanics

1974 • 183 citations

New Model Potential for Pseudopotential Calculations

1971 • 168 citations

Ab Initio Effective Potentials for Use in Molecular Calculations

1972 • 145 citations

The Calculation of Bloch Functions

1971 • 125 citations

Pauli-Force Model Potential for Solids

1973 • 119 citations

New atomic pseudopotentials for electronic structure calculations of molecules and solids

1974 • 98 citations

Energy-Term Calculations with Hellmann-Type Pseudopotential

1965 • 94 citations

New Foundation for the Use of Pseudopotentials in Metals

1968 • 93 citations

Non-Hermitian representations in localized orbital theories

1973 • 85 citations

Valence-electron-only calculations of electronic structure

1973 • 85 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

Das Kombinierte N�herungsverfahren

1968 • 67 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

Untersuchungen zum kombinierten Näherungsverfahren

1955 • 43 citations

Simulation of the influence of the core electrons by a pseudopotential I. atoms with one and two valence electrons

1968 • 43 citations

Valence Electron Studies with Gaussian-Based Model Potentials and Gaussian Basis Functions. I. General Discussion and Applications to the Lowest s and p States of Li and Na

1972 • 40 citations

Pseudopotential calculations of alkali interactions

1970 • 39 citations

Pseudopotentials and localized molecular orbitals. Application to the methane molecule

1972 • 38 citations

Valence electron studies with Gaussian-based model potentials and Gaussian basis functions. III Applications to two-valence-electron systems composed of combinations of Li, Na, H, or their unipositive ions

1974 • 33 citations

Das Kombinierte N�herungsverfahren

1968 • 33 citations

The Model Potential for Systems with Closed Shells

1967 • 31 citations

Structural index for elemental solids

1972 • 31 citations

Das Kombinierte Näherungsverfahren

1969 • 31 citations

Zur Theorie der Edelmetalle

1956 • 30 citations

�ber eine vereinfachte Methode des self-consistent field f�r Atome

1966 • 29 citations

A new model potential for alkali ions

1969 • 24 citations

Floating type wave functions in molecular pseudopotential calculations

1973 • 23 citations

Simulation of the influence of core electrons by a pseudopotential II

1969 • 17 citations

Solutions of the simplified self-consistent field for all atoms of the periodic system of elements from Z=2 to Z=92 : Lösungen des Vereinfachten self-consistent Field für alle Atome des periodischen Systems der Elemente von Z=2 bis Z=92

1970 • 16 citations

Nonorthogonal atomic self-consistent field orbitals

1973 • 15 citations

An improved Hellmann‐type pseudopotential for atoms and molecules

1974 • 15 citations

The general form of pseudopotential operators

1971 • 13 citations

Gomb�s pseudopotential SCF calculations for atoms

1972 • 8 citations

Simulation of SCF perturbation theory by a simple model potential method. Polarisabilities of divalent atomic species

1974 • 6 citations

Comparison of valence-only model potential and all-electron ab initio LCAO SCF MO studies of Li2 and LiH

1973 • 4 citations