Vacuum · 2021 · 25 citations · 37 references
Natural SciencesMaterials EngineeringMaterials ScienceInterface ScienceSurface ChemistrySurface ScienceInterface EngineeringInterface ModelingInterface PhysicsMetal MaterialsSolid-liquid InterfacesSurface PhysicsAtomic Fine StructureBonding MechanismsFirst-principles ModelingInterface BondingInterfacial MetallurgySurface Atomic StructureSurface Bonding
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Generalized Gradient Approximation Made Simple
John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 211.5K citations · Full text
Natural Sciences, Chemistry, Physics +16
First-principles simulation: ideas, illustrations and the CASTEP code
Matthew Segall, Philip J. D. Lindan, Matt Probert et al. · Journal of Physics Condensed Matter · 2002 · 11.8K citations · Full text
Relaxation of Crystals with the Quasi-Newton Method
Bernd Pfrommer, Michel Côté, Steven G. Louie et al. · Journal of Computational Physics · 1997 · 3K citations