Spin contamination in density functional theory

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 61.8K citations · Full text

Quantum Dynamic, Dynamic Equilibrium, Engineering +16

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

S. H. Vosko, L. Wilk, Marwan Nusair · Canadian Journal of Physics · 1980 · 20.4K citations · Full text

Quantum Liquid, Correlation Energy, Engineering +16

A multicenter numerical integration scheme for polyatomic molecules

Axel D. Becke · The Journal of Chemical Physics · 1988 · 2.7K citations

Numerical Analysis, Numerical Computation, Engineering +13

The performance of a family of density functional methods

Benny G. Johnson, Peter M. W. Gill, John A. Pople · The Journal of Chemical Physics · 1993 · 1.9K citations

Numerical Analysis, Dft Methods, Engineering +18

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

Jan Andzelm, E. Wimmer · The Journal of Chemical Physics · 1992 · 960 citations

Engineering, Reaction Energies, Physics +15