Cluster-type calculations of electronic structures of crystals by the method of linear combinations of atomic orbitals

Gaussian-Type Functions for Polyatomic Systems. I

1965 • 4,930 citations

Methods in Computational Physics

1964 • 2,231 citations

Computational Methods in Band Theory

1971 • 502 citations

Gaussian basis set for molecular wavefunctions containing second-row atoms

1968 • 482 citations

Molecular-Orbital Treatment for Deep Levels in Semiconductors: Substitutional Nitrogen and the Lattice Vacancy in Diamond

1973 • 316 citations

Study of the Electronic Structure of Molecules. II. Wavefunctions for the NH3+HCl→NH4Cl Reaction

1967 • 234 citations

Electronic structure of large molecular systems

1966 • 199 citations

Self-Consistent Calculation of Energy Bands in Ferromagnetic Nickel

1973 • 183 citations

Energy Band Structure of Lithium by the Tight-Binding Method

1966 • 169 citations

Energy Bands in Ferromagnetic Iron

1973 • 150 citations

Application of the Gaussian-Type Orbitals for Calculating Energy Band Structures of Solids by the Method of Tight Binding

1970 • 119 citations

Application of the Method of Tight Binding to the Calculation of the Energy Band Structures of Diamond, Silicon, and Sodium Crystals

1971 • 116 citations

Self-Consistent Orthogonalized-Plane-Wave Energy-Band Study of Silicon

1970 • 116 citations

Band structure, cohesive energy, optical conductivity, and Compton profile of lithium

1974 • 115 citations

Energy Band Structure of Lithium Fluoride Crystals by the Method of Tight Binding

1971 • 101 citations

Energy Bands in Paramagnetic Chromium

1973 • 88 citations

A new sampling method for calculating the frequency distribution function of solids

1964 • 87 citations

Point defect calculations in diamond-type crystals by the extended Huckel method 1: General theory and the vacancy problem

1971 • 80 citations

Calculation of the electronic energy band structure of polyethylene

1973 • 61 citations

Energy bands, optical conductivity, and Compton profile of sodium

1975 • 60 citations

Generalization of the basis functions of the LCAO method for band-structure calculations

1975 • 53 citations

Self-Consistent Orthogonalized-Plane-Wave Band Calculation on GaAs

1970 • 51 citations

Self-consistent calculation of energy bands in aluminum

1975 • 41 citations

Optical Dielectric Function of the Lithium-Fluoride Crystal

1973 • 39 citations

Interband Optical Conductivity of Potassium

1973 • 33 citations

Point defect calculations in diamond-type crystals by the extended Huckel method II: The substitutional impurity problem

1971 • 33 citations

Application of the method of tight binding for determining the excited bands of sodium and potassium

2009 • 7 citations