Ab initio density functional theory for spin-polarized systems

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text

Natural Sciences, Chemistry, Physics +16

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 63.2K citations · Full text

Natural Sciences, Physics, Condensed Matter Physics +15

A fifth-order perturbation comparison of electron correlation theories

Krishnan Raghavachari, Gary W. Trucks, John A. Pople et al. · Chemical Physics Letters · 1989 · 8.5K citations

Natural Sciences, Physics, Condensed Matter Physics +12

A Simplification of the Hartree-Fock Method

J. C. Slater · Physical Review · 1951 · 4.5K citations

Natural Sciences, Physics, Quantum Chemistry +10

Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy

John P. Perdew, Robert G. Parr, Mel Levy et al. · Physical Review Letters · 1982 · 3K citations

Natural Sciences, Chemistry, Physics +13