Simultaneous calculation of the equilibrium atomic structure and its electronic ground state using density-functional theory

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

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

John P. Perdew, Alex Zunger · Physical review. B, Condensed matter · 1981 · 20.8K citations · Full text

Natural Sciences, Physics, Quantum Mechanics +16

Ground State of the Electron Gas by a Stochastic Method

David M. Ceperley, B. J. Alder · Physical Review Letters · 1980 · 14.2K citations

Natural Sciences, Physics, Condensed Matter Physics +16

Unified Approach for Molecular Dynamics and Density-Functional Theory

Roberto Car, Michele Parrinello · Physical Review Letters · 1985 · 10.7K citations · Full text

Natural Sciences, Materials Science, Physics +15

Efficacious Form for Model Pseudopotentials

Leonard Kleinman, D. M. Bylander · Physical Review Letters · 1982 · 5.7K citations

Natural Sciences, Physics, Condensed Matter Physics +7