Linear scaling for the charge density fitting procedure of the linear combination of Gaussian-type orbitals density functional method

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

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

B. Delley · The Journal of Chemical Physics · 1990 · 10.3K citations · Full text

Numerical Analysis, Engineering, Ritz Variation Method +19

Optimization of parameters for semiempirical methods I. Method

James J. P. Stewart · Journal of Computational Chemistry · 1989 · 7.6K citations

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Optimization of parameters for semiempirical methods II. Applications

James J. P. Stewart · Journal of Computational Chemistry · 1989 · 3.7K citations

Numerical Analysis, Inorganic Chemistry, Materials Science +15