Computational Materials Science · 2013 · 28 citations · 32 references
Materials ScienceEngineeringFirst-principles StudySurface ChemistrySurface ScienceCondensed Matter PhysicsApplied PhysicsDiffusion PropertiesAtomic PhysicsIntrinsic ImpurityMaterial PhysicLayered MaterialSurface ReactivityForeign Impurity Atoms
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Projector augmented-wave method
Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 87.4K citations
Special points for Brillouin-zone integrations
Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 68.3K citations
Self-Consistent Equations Including Exchange and Correlation Effects
W. Kohn, L. J. Sham · Physical Review · 1965 · 61.8K citations · Full text