Basis set effects on spectroscopic constants for C2 and Si2 and the symmetry dilemma in the Xα model

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Inhomogeneous Electron Gas

1964 • 48,242 citations

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

1976 • 3,562 citations

Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction

1955 • 3,424 citations

Quantum Theory of Molecules and Solids

1951 • 1,912 citations

On some approximations in applications of Xα theory

1979 • 1,413 citations

On the calculation of multiplet energies by the hartree-fock-slater method

1977 • 961 citations

Gaussian basis set for molecular wavefunctions containing second-row atoms

1968 • 482 citations

Effective convergence to complete orbital bases and to the atomic Hartree–Fock limit through systematic sequences of Gaussian primitives

1979 • 477 citations

Local-density theory of multiplet structure

1979 • 364 citations

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

1982 • 276 citations

Nonintegral Occupation Numbers in Transition Atoms in Crystals

1969 • 274 citations

Self-consistent pseudopotential method for localized configurations: Molecules

1975 • 177 citations

Theoretical prediction of the potential curves for the lowest-lying states of the isovalent diatomics CN+, Si2, SiC, CP+, and SiN+ using the a b i n i t i o MRD-CI method

1980 • 152 citations

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

1977 • 150 citations

Numerical Hartree–Fock–Slater calculations on diatomic molecules

1982 • 139 citations

Electronic Structure of C2

1966 • 116 citations

Ab initioeffective potentials for silicon

1977 • 75 citations

Singlet–triplet splittings as obtained from the Xα‐scattered wave method: A theoretical analysis

1975 • 55 citations

Multiplet structure and charge distributions in silicon and germanium dimers

1978 • 46 citations

The LCAO representation of Xα-SW molecular orbitals

1977 • 39 citations

Reliability of Pseudopotential Charge Densities

1979 • 28 citations

An extended basis set lcao xα treatment of NiH and Ni2

1980 • 22 citations

Coupling between the nickel—carbon and carbon—oxygen stretch motion in NiCO

1982 • 21 citations

Comparison of Charge Densities and Pseudo Charge Densities for<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Si</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

1978 • 20 citations

Rate of self-consistent-field convergence in the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>X</mml:mi><mml:mi /><mml:mi>α</mml:mi></mml:math>method

1982 • 18 citations

A solid-state approach to SCF Xα molecular equations

1977 • 13 citations

Spin-Polarized Band-Structure Determination of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Si</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>Molecular Ground State by the Method of Full-Potential Linearized Augmented Plane Waves

1981 • 13 citations

The application of an atomic effective potential to the electronic structure and bonding of Si2

1980 • 12 citations