Physical Chemistry Chemical Physics · 2022 · 33 citations · 41 references
Natural SciencesChemistryMaterials ScienceComputational ChemistryComputational Materials ScienceMachine LearningAb Initio MethodsDensity Functional TheoryDielectric PropertiesDielectricsMaterial ModelingPerovskite MaterialsDensity Functional Perturbation TheoryDielectric ConstantElectronic Property PredictionMaterials Property PredictionOxide PerovskitesPredictionSurrogate Model ConstructionSurrogate Model Validation
We constructed the machine-learning model for predicting the dielectric constant of ABO 3 perovskite with additionally calculated and analyzed 216 thermodynamically stable ABO 3 -type perovskites.
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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