Chemical Physics · 2018 · 118 citations · 78 references
Natural SciencesMaterials SciencePhysicsComputational ChemistryComputational Materials ScienceMaterials PhysicsAb Initio MethodsCrystal ChemistryDensity Functional TheoryElectronic Band StructureElectronic Structure Of SolidsPerovskite MaterialsBand GapBand Gap PredictionExchange-correlation FunctionalsHalide PerovskitesOptical Band GapOrganic-inorganic Hybrid PerovskitesPerovskite Crystal StructurePerovskite Semiconductors
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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
Density-functional thermochemistry. III. The role of exact exchange
Axel D. Becke · The Journal of Chemical Physics · 1993 · 102.8K citations
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