A comparative study of density functional models to estimate molecular atomization energies

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

1988 • 93,162 citations

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

1981 • 19,782 citations

Density-functional approximation for the correlation energy of the inhomogeneous electron gas

1986 • 17,918 citations

Ground State of the Electron Gas by a Stochastic Method

1980 • 13,746 citations

Density Functional Theory of Atoms and Molecules

1980 • 12,196 citations

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

1955 • 10,259 citations

Ab initio molecular orbital theory

1976 • 7,942 citations

Results obtained with the correlation energy density functionals of becke and Lee, Yang and Parr

1989 • 6,852 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

JANAF THERMOCHEMICAL TABLES

1989 • 3,047 citations

American Institute of Physics Handbook

1964 • 2,897 citations

Methods of Numerical Integration.

1986 • 2,870 citations

On the Interaction of Electrons in Metals

1934 • 2,793 citations

Methods of Electronic Structure Theory

1977 • 2,725 citations

Methods in Computational Physics

1964 • 2,231 citations

Ab Initio Computations in Atoms and Molecules

1965 • 1,526 citations

Electronic spectra and electronic structure of polyatomic molecules

1966 • 1,481 citations

On the Constitution of Metallic Sodium

1933 • 1,213 citations

Effects of the electron interaction on the energy levels of electrons in metals

1938 • 1,084 citations

Correlation energy of an inhomogeneous electron gas: A coordinate-space model

1988 • 892 citations

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

1978 • 748 citations

Approximate calculation of the correlation energy for the closed shells

1975 • 598 citations

Energy Density Functional Theory of Many-Electron Systems

1990 • 461 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

Density Matrices and Density Functionals

1987 • 425 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

Study of the structure of molecular complexes. V. Heat of formation for the Li+, Na+, K+, F−, and Cl− ion complexes with a single water molecule

1973 • 241 citations

Use of Gaussian Functions in the Calculation of Wavefunctions for Small Molecules. I. Preliminary Investigations

1963 • 192 citations

Electron correlation in small molecules

1976 • 181 citations

Exchange and correlation energy of an inhomogeneous electron gas at metallic densities

1976 • 142 citations

Water–water interaction potential: An approximation of the electron correlation contribution by a functional of the SCF density matrix

1984 • 141 citations

Hartree-Fock-Roothaan wavefunctions for diatomic molecules

1973 • 139 citations

Molecular Binding Energies

1966 • 127 citations

Computation of Large Molecules with the Hartree-Fock Model

1972 • 125 citations

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

1983 • 121 citations

Soft Coulomb hole for the Hartree-Fock model to estimate atomic correlation energies

1989 • 106 citations

Study of the structure of molecular complexes. VII. Effect of correlation energy corrections to the Hartree-Fock water-water potential on Monte Carlo simulations of liquid water

1974 • 97 citations

A combined density functional and configuration interaction method

1988 • 84 citations

Study of the Electronic Structure of Molecules. XVII. Analysis of the Formation of the Acetylene, Ethylene, and Ethane Molecules in the Hartree-Fock Model

1972 • 83 citations

An application of correlation energy density functionals to atoms and molecules

1986 • 77 citations

An analysis of local and gradient-corrected correlation energy functionals using electron removal energies

1988 • 63 citations

Computers and Their Role in the Physical Sciences

1970 • 36 citations

Effect of velocity-dependent screening on the form factors for transport properties

1976 • 18 citations