First-principles molecular dynamics study of acetylene adsorption on the Si(001) surface

Self-Consistent Equations Including Exchange and Correlation Effects

W. Kohn, L. J. Sham · Physical Review · 1965 · 61.8K citations · Full text

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

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Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation

John P. Perdew, J. A. Chevary, S. H. Vosko et al. · Physical review. B, Condensed matter · 1992 · 21.7K citations

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Efficient pseudopotentials for plane-wave calculations

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Unified Approach for Molecular Dynamics and Density-Functional Theory

Roberto Car, Michele Parrinello · Physical Review Letters · 1985 · 10.6K citations · Full text

Molecular Solid, Crystalline Silicon, Engineering +15