Analytic second derivatives of the gradient-corrected density functional energy. Effect of quadrature weight derivatives

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

1988 • 93,162 citations

Self-Consistent Equations Including Exchange and Correlation Effects

1965 • 57,451 citations

Density-functional exchange-energy approximation with correct asymptotic behavior

1988 • 50,231 citations

Inhomogeneous Electron Gas

1964 • 48,242 citations

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

1980 • 19,673 citations

Density Functional Theory of Atoms and Molecules

1980 • 12,196 citations

An all-electron numerical method for solving the local density functional for polyatomic molecules

1990 • 9,669 citations

The density functional formalism, its applications and prospects

1989 • 3,845 citations

Density-functional thermochemistry. I. The effect of the exchange-only gradient correction

1992 • 3,103 citations

Note on Exchange Phenomena in the Thomas Atom

1930 • 3,092 citations

A multicenter numerical integration scheme for polyatomic molecules

1988 • 2,589 citations

Approximate density functional theory as a practical tool in molecular energetics and dynamics

1991 • 2,323 citations

The performance of a family of density functional methods

1993 • 1,882 citations

Density-functional thermochemistry. II. The effect of the Perdew–Wang generalized-gradient correlation correction

1992 • 1,633 citations

On some approximations in applications of Xα theory

1979 • 1,413 citations

The performance of the Becke—Lee—Yang—Parr (B—LYP) density functional theory with various basis sets

1992 • 938 citations

Density functional Gaussian-type-orbital approach to molecular geometries, vibrations, and reaction energies

1992 • 935 citations

Analytic energy derivatives in the numerical local-density-functional approach

1991 • 493 citations

A standard grid for density functional calculations

1993 • 487 citations

Kohn—Sham density-functional theory within a finite basis set

1992 • 474 citations

Quadrature schemes for integrals of density functional theory

1993 • 365 citations

The harmonic frequencies of benzene

1992 • 244 citations

An investigation of the performance of a hybrid of Hartree-Fock and density functional theory

1992 • 209 citations

Molecular gradients and hessians implemented in density functional theory

1993 • 206 citations

Analytical gradient of the linear combination of Gaussian-type orbitals—local spin density energy

1989 • 170 citations

Nonlocal Wigner-like correlation-energy density functional through coordinate scaling

1990 • 148 citations

Kohn—Sham bond lengths and frequencies calculated with accurate quadrature and large basis sets

1992 • 133 citations

Chemical applications of density functional theory: comparison to experiment, Hartree-Fock, and perturbation theory

1991 • 129 citations

Preliminary results on the performance of a family of density functional methods

1992 • 120 citations

Singly ionized first-row dimers and hydrides calculated with the fully-numerical density-functional program <scp>n</scp> <scp>u</scp> <scp>m</scp> <scp>o</scp> <scp>l</scp>

1992 • 95 citations

Second and third derivatives of the linear combination of Gaussian type orbitals–local spin density energy

1990 • 66 citations

Direct force calculation in the Xα method and its application to chemisorption of an oxygen atom on the Al(111) surface

1981 • 60 citations

Local-density-functional total energy gradients in the linear combination of Gaussian-type orbitals method

1990 • 56 citations

Second derivatives of the local-density-functional total energy when the local potential is fitted

1992 • 50 citations

DGauss - a density functional method for molecular and electronic structure calculations in the 1990s

1991 • 43 citations

Bond-energy calculations of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Cu</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><mml:mrow><mml:mi mathvariant="normal">Ag</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>, and CuAg with …

1991 • 27 citations

Nonlocal density functional calculations: Comparison of two implementation schemes

1993 • 21 citations