Local spin density functional analysis of exchange and correlation effects on some first row diatomic molecules

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Inhomogeneous Electron Gas

1964 • 48,242 citations

Self-interaction correction to density-functional approximations for many-electron systems

1981 • 19,782 citations

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

1980 • 19,673 citations

Ground State of the Electron Gas by a Stochastic Method

1980 • 13,746 citations

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

1972 • 5,288 citations

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

1976 • 3,562 citations

Methods of Electronic Structure Theory

1977 • 2,725 citations

Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First-Row Atoms

1971 • 2,165 citations

The spectrum of molecular nitrogen

1977 • 1,559 citations

Theory of the Inhomogeneous Electron Gas

1983 • 1,481 citations

Beyond the local-density approximation in calculations of ground-state electronic properties

1983 • 1,156 citations

The Physical Nature of the Chemical Bond

1962 • 880 citations

Ground state of the fermion one-component plasma: A Monte Carlo study in two and three dimensions

1978 • 748 citations

Density Functional Methods In Physics

1985 • 719 citations

On first-row diatomic molecules and local density models

1979 • 627 citations

Dissociation energies and spectra of diatomic molecules

1953 • 620 citations

Quantum Theory of Molecules and Solids Vol. 4: The Self-Consistent Field for Molecules and Solids

1974 • 614 citations

Approximate calculation of the correlation energy for the closed shells

1975 • 598 citations

Improved Theoretical Ground-State Energy of the Hydrogen Molecule

1968 • 587 citations

Descriptions of exchange and correlation effects in inhomogeneous electron systems

1979 • 585 citations

PNO–CI and CEPA studies of electron correlation effects. III. Spectroscopic constants and dipole moment functions for the ground states of the first-row and second-row diatomic hydrides

1975 • 529 citations

Die statistische Theorie des Atoms und ihre Anwendungen

1950 • 459 citations

Study of the electronic structure of molecules. XXI. Correlation energy corrections as a functional of the Hartree-Fock density and its application to the hydrides of the second row atoms

1974 • 436 citations

Extended Hartree—Fock Wavefunctions: Optimized Valence Configurations for H2 and Li2, Optimized Double Configurations for F2

1966 • 422 citations

Local Density Approximations in Quantum Chemistry and Solid State Physics

1984 • 310 citations

Correlation energies in the spin-density functional formalism

1980 • 254 citations

Approximate calculation of the correlation energy for the closed and open shells

1979 • 253 citations

On the calculation of correlation energies in the spin-density functional formalism

1978 • 253 citations

The externally contracted CI method applied to N₂

1983 • 245 citations

Local-density Hartree–Fock theory of electronic states of molecules with self-interaction correction

1984 • 211 citations

Electron correlation in small molecules

1976 • 181 citations

Ab initio calculations

1980 • 170 citations

Orbital functional for exchange and correlation: self-interaction correction to the local density approximation

1979 • 169 citations

Molecular bonding in Group IIA dimers Be2–Ba2

1979 • 159 citations

Density-functional theory of the correlation energy in atoms and ions: A simple analytic model and a challenge

1981 • 156 citations

A self-interaction corrected approach to many-electron systems: Beyond the local spin density approximation

1980 • 155 citations

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

1977 • 150 citations

Muffin-tin orbitals and the total energy of atomic clusters

1977 • 143 citations

Spectroscopy of Fluorine Flames. I. Hydrogen-Fluorine Flame and the Vibration-Rotation Emission Spectrum of HF

1961 • 136 citations

The electronic spectrum of F₂

1976 • 125 citations

PNO-CI and CEPA studies of electron correlation effects. VI. Electron affinities of the first-row and second-row diatomic hydrides and the spectroscopic constants of their negative ions

1978 • 125 citations

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

1982 • 122 citations

A general method for approximating the electronic correlation energy in molecules and solids

1983 • 121 citations

A statistical exchange approximation for localized electrons

2009 • 120 citations

High resolution photodetachment study of OH− and OD− in the threshold region 7000–6450 Å

1974 • 108 citations

Improved correlation corrections to the local-spin-density approximation

1981 • 106 citations

Vibration rotation bands of heated hydrogen halides

1968 • 105 citations

Energy surfaces of low-lying states of O3 and SO2

1985 • 87 citations

PNO–CI (pair-natural-orbital configuration interaction) and CEPA–PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. IV. The molecules N2, F2, C2H2, C2H4, and C2H6

1975 • 85 citations

Density functional theory and molecular bonding. II. Alkali dimers

1978 • 73 citations

Extensions of the LSD approximation in density functional calculations

1980 • 72 citations

On the theoretical foundation of Walsh's rules of molecular geometry in terms of the Hellmann–Feynman theorem

1971 • 67 citations

Exact-exchange extension of the local-spin-density approximation in atoms: Calculation of total energies and electron affinities

1983 • 63 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

The ground-state potential curve for F2

1981 • 52 citations

Self-interaction corrections in the density functional formalism

1981 • 51 citations

Bonding trends in the group-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="normal">IV</mml:mi><mml:mi>A</mml:mi></mml:math>dimers<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><…

1979 • 44 citations

A method for molecular correlation energy calculations. Application to the determination of dissociation energies of diatomic and polyatomic molecules

1981 • 39 citations

Energy differences using an accurate local density functional

1982 • 36 citations

Total energies of molecules with the local density functional approximation and gaussian basis sets

1979 • 32 citations

Density-Functional Calculations for Ozone: Striking Results for an Important Molecule

1984 • 18 citations

Surface umklapp effects and surface states on Ir(100)-(1×1), Ir(100)-(5×1) and Ir(111)

1980 • 16 citations

Density functional calculations for low-lying states of CO2

1983 • 13 citations