On the prediction of band gaps from hybrid functional theory

Density-functional thermochemistry. III. The role of exact exchange

Axel D. Becke · The Journal of Chemical Physics · 1993 · 101.1K citations

Electron Density, Chemical Thermodynamics, Engineering +13

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

Chengteh Lee, Weitao Yang, Robert G. Parr · Physical review. B, Condensed matter · 1988 · 98.6K citations

Electron Density, Gradient Expansions, Engineering +14

Handbook of chemistry and physics

Journal of the Franklin Institute · 1930 · 11.7K citations

Engineering, Natural Sciences, Applied Physics +4

New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem

Lars Hedin · Physical Review · 1965 · 5.4K citations

Numerical Analysis, Total Energy, Engineering +20

Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities

John P. Perdew, Mel Levy · Physical Review Letters · 1983 · 2.5K citations

Engineering, Gap Width, Local-density Approximation +19