Computational Materials Science · 2010 · 98 citations · 42 references
Materials ScienceCrystal StructureEngineeringMechanical PropertiesFirst-principles StudyCrystal MaterialMaterial PropertyElastic PropertiesChemistryCrystallographyCrystal Structure Design
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text
Special points for Brillouin-zone integrations
Hendrik J. Monkhorst, J.D. Pack · Physical review. B, Solid state · 1976 · 68.3K citations