First-principles study on energetics of cBN(001) reconstructed surfaces

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism

David Vanderbilt · Physical review. B, Condensed matter · 1990 · 22.6K citations

Engineering, First-principles Pseudopotentials, Functional Analysis +19

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

Solution of Schrödinger’s equation for large systems

Michael P. Teter, Michael C. Payne, Douglas C. Allan · Physical review. B, Condensed matter · 1989 · 1.1K citations

Numerical Analysis, Spectral Theory, Quantum Dynamic +18

Electron counting model and its application to island structures on molecular-beam epitaxy grown GaAs(001) and ZnSe(001)

M. D. Pashley · Physical review. B, Condensed matter · 1989 · 789 citations

Engineering, Electron Diffraction, Principal Reconstructions +17

A New Slab Model Approach for Electronic Structure Calculation of Polar Semiconductor Surface

Kenji Shiraishi · Journal of the Physical Society of Japan · 1990 · 385 citations

Device Modeling, Electronic Structure Calculation, Electrical Engineering +13