Ab initio calculation of the intercalation voltage of lithium-transition-metal oxide electrodes for rechargeable batteries

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

John P. Perdew, Alex Zunger · Physical review. B, Condensed matter · 1981 · 20.5K citations · Full text

Total Energy, Quantum Science, Self-interaction Correction +15

Iterative minimization techniques for<i>ab initio</i>total-energy calculations: molecular dynamics and conjugate gradients

M. C. Payne, M. P. Teter, D. C. Allan et al. · Reviews of Modern Physics · 1992 · 9.5K citations

Numerical Analysis, Engineering, Computational Chemistry +17

Efficacious Form for Model Pseudopotentials

Leonard Kleinman, D. M. Bylander · Physical Review Letters · 1982 · 5.6K citations

Numerical Analysis, Spectral Theory, Model Pseudopotentials +9

The density functional formalism, its applications and prospects

R. Jones, O. Gunnarsson · Reviews of Modern Physics · 1989 · 3.9K citations

Localized Excited State, Engineering, Ground-state Properties +17

Chemistry of intercalation compounds: Metal guests in chalcogenide hosts

M. Stanley Whittingham · Progress in Solid State Chemistry · 1978 · 1.3K citations

Transition Metal Chalcogenides, Inorganic Chemistry, Coordination Complex +3