Method for calculating the electronic structures of large molecules; helical polymers

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Inhomogeneous Electron Gas

1964 • 48,242 citations

Handbook of Mathematical Functions

1966 • 42,275 citations

A Treatise on the Theory of Bessel Functions.

1923 • 9,834 citations

Solving Least Squares Problems

1995 • 7,093 citations

Linear methods in band theory

1975 • 6,378 citations

A local exchange-correlation potential for the spin polarized case. i

1972 • 5,288 citations

Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies

1986 • 3,612 citations

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

1973 • 3,081 citations

American Institute of Physics Handbook

1964 • 2,897 citations

Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities

1983 • 2,314 citations

The LMTO Method

1984 • 1,819 citations

Density-Functional Theory of the Energy Gap

1983 • 1,770 citations

On some approximations in applications of Xα theory

1979 • 1,413 citations

Cohesive properties of metallic compounds: Augmented-spherical-wave calculations

1979 • 1,214 citations

Quantum theory of cohesive properties of solids

1956 • 1,199 citations

Accurate Exchange-Correlation Potential for Silicon and Its Discontinuity on Addition of an Electron

1986 • 783 citations

Illustration of the linear-muffin-tin-orbital tight-binding representation: Compact orbitals and charge density in Si

1986 • 781 citations

On the Nonorthogonality Problem

1970 • 749 citations

Energy Bands for Solid Argon

1964 • 498 citations

Electronic Structure of Diatomic Molecules. III. A. Hartree—Fock Wavefunctions and Energy Quantities for N2(X1Σg+) and N2+(X2Σg+, A2Πu, B2Σu+) Molecular Ions

1966 • 459 citations

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

1975 • 423 citations

Fitting the Coulomb potential variationally in linear-combination-of-atomic-orbitals density-functional calculations

1982 • 276 citations

Local-density-functional methods in two-dimensionally periodic systems. Hydrogen and beryllium monolayers

1982 • 182 citations

Evaluation of Molecular Integrals by Solid Spherical Harmonic Expansions

1962 • 151 citations

Density functional theory and molecular bonding. I. First-row diatomic molecules

1977 • 150 citations

Electronic structure of small iron clusters

1984 • 147 citations

Muffin-tin orbitals and the total energy of atomic clusters

1977 • 143 citations

Muffin-tin orbitals and molecular calculations: General formalism

1973 • 137 citations

Bonding in the first-row diatomic molecules within the local spin-density approximation

1982 • 122 citations

Theoretical study of the molecular-to-nonmolecular transformation of nitrogen at high pressures

1986 • 122 citations

Linear augmented-Slater-type-orbital method for electronic-structure calculations

1984 • 87 citations

Electronic excitations in semiconductors. II. Application of the theory to diamond

1984 • 82 citations

Calculation of the ionization potentials of ozone and ammonia by a LCAO-Xα method

1974 • 78 citations

Density functional theory and molecular bonding. II. Alkali dimers

1978 • 73 citations

Self-consistent electronic structures of polyacetylene

1986 • 69 citations

Quantum Chemistry of Polymers — Solid State Aspects

1984 • 68 citations

Bipolar Expansion of Screened Coulomb Potentials, Helmholtz' Solid Harmonics, and their Addition Theorems

1966 • 61 citations

Force calculations in the density functional formalism

1981 • 58 citations

Density functional calculations for H2O, NH3, and CO2 using localized muffin-tin orbitals

1983 • 53 citations

Hartree-Fock band-structure calculations with the linear muffin-tin-orbital method: Application to C, Si, Ge, andα-Sn

1987 • 46 citations

Dirac Delta Functions in the Laplace-Type Expansion of rnYlm(θ, φ)

1969 • 40 citations

MRD-CI potential surfaces using balanced basis sets. III. HCl and N2

1985 • 40 citations

Energy Surfaces of Polymeric Sulfur: Structure and Electronic Properties

1986 • 38 citations

Approximate electron removal energies in density-functional theory from post-hoc correction of local-spin-density eigenvalues

1986 • 37 citations

Self-consistent, first principles calculations of the electronic structures of a linear, infinite carbon chain

1986 • 31 citations

Evaluation of four-center integrals with the linear muffin-tin orbital tight-binding method

1986 • 30 citations

Total energy and pressure in the Gaussian-orbitals technique. I. Methodology with application to the high-pressure equation of state of neon

1984 • 28 citations

Localized-muffin-tin-orbital basis for atomic-cluster calculations within the local-density formalism

1980 • 28 citations

Numerical calculation of nuclear attraction three-center integrals for arbitrary orbitals

1986 • 21 citations

Local density pseudopotential calculations for molecules: O₂ and Mo₂O₂S₂(S₂)²⁻₂

1984 • 19 citations

Cluster calculations using muffin-tin orbitals

1976 • 15 citations

Generalized muffin-tin orbitals for electronic structure studies of surfaces, interfaces, and organic solids

1983 • 14 citations

Self-Consistent Electronic Structures of Polyacetylene. The π Electrons

1986 • 10 citations

Gauss' theorem approach to delta function terms in solid spherical harmonic expansions

1978 • 3 citations

Closed-form expressions for the correlated two-electron-core potentials and elastic form factors for 1⩽Z⩽4

1979 • 2 citations