PREFIX calculation: <https://w3id.org/mdo/calculation/1.0/>
PREFIX rdf: <http://www.w3.org/1999/02/22-rdf-syntax-ns#>
PREFIX rdfs: <http://www.w3.org/2000/01/rdf-schema#>
PREFIX xsd: <http://www.w3.org/2001/XMLSchema#>

<https://w3id.org/mdo/calculation/HybridFunctional> a rdfs:Class ;
  rdfs:label "Hybrid Functional"@en ;
  rdfs:comment "A hybrid functional is a classification of exchange correlation energy functionals that combine exact exchange from HartreeFock theory with another exchange correlation energy approximation."@en ;
  rdfs:subClassOf <https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional> .

<https://w3id.org/mdo/calculation/ComputationalMethodParameter> a rdfs:Class ;
  rdfs:label "Computational Method Parameter"@en ;
  rdfs:comment "A computational method parameter is a parameter used in a computational method."@en .

<https://w3id.org/mdo/calculation/ParameterName> a rdf:Property ;
  rdfs:label "parameter name"@en ;
  rdfs:comment "ParameterName represents that a computational method parameter has the name in a string."@en ;
  rdfs:domain <https://w3id.org/mdo/calculation/ComputationalMethodParameter> ;
  rdfs:range xsd:string .

<https://w3id.org/mdo/calculation/ParameterValue> a rdf:Property ;
  rdfs:label "parameter value"@en ;
  rdfs:comment "ParameterValue represents that a computational method parameter has the value in a string."@en ;
  rdfs:domain <https://w3id.org/mdo/calculation/ComputationalMethodParameter> ;
  rdfs:range xsd:string .

<https://w3id.org/mdo/calculation/DensityFunctionalTheoryMethod> a rdfs:Class ;
  rdfs:label "Density Functional Theory Method"@en ;
  rdfs:comment "A DFT method is a computational quantum mechanical modelling method used to investigate the electronic structure based on optimization of the energy over electronic densities."@en ;
  rdfs:subClassOf <https://w3id.org/mdo/calculation/ComputationalMethod> .

<https://w3id.org/mdo/calculation/hasXCFunctional> a rdf:Property ;
  rdfs:label "has XC functional"@en ;
  rdfs:comment "hasXCFunctional represents the relationship between a density functional theory method and the exchange-correlation energy functionals it takes."@en ;
  rdfs:domain <https://w3id.org/mdo/calculation/DensityFunctionalTheoryMethod> ;
  rdfs:range <https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional> .

<https://w3id.org/mdo/calculation/hasParameter> a rdf:Property ;
  rdfs:label "has parameter"@en ;
  rdfs:comment "hasParameter represents the relationship between a calculation and the parameters it has."@en ;
  rdfs:domain <https://w3id.org/mdo/calculation/ComputationalMethod> ;
  rdfs:range <https://w3id.org/mdo/calculation/ComputationalMethodParameter> .

<https://w3id.org/mdo/calculation/ComputationalMethod> a rdfs:Class ;
  rdfs:label "Computational Method"@en ;
  rdfs:comment "A computational method is a way to process structures and/or properties into output structures and/or calculated properties."@en .

<https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional> a rdfs:Class ;
  rdfs:label "Exchange Correlation Energy Functional"@en ;
  rdfs:comment "An ExchangeCorrelationEnergyFunctional is a functional to compute the exchange correlation energy."@en .

<https://w3id.org/mdo/calculation/LocalDensityApproximation> a rdfs:Class ;
  rdfs:label "Local Density Approximation"@en ;
  rdfs:comment "An LDA is a classification of exchange correlation energy functionals that only use the local value of the electronic density."@en ;
  rdfs:subClassOf <https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional> .

<https://w3id.org/mdo/calculation/metaGeneralizedGradientApproximation> a rdfs:Class ;
  rdfs:label "meta Generalized Gradient Approximation"@en ;
  rdfs:comment "A metaGeneralizedGradientApproximation is a classification of exchange correlation energy functionals that only use the local value of the electronic density and its gradient and the Kohn–Sham orbital kinetic energy density."@en ;
  rdfs:subClassOf <https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional> .

<https://w3id.org/mdo/calculation/HartreeFockMethod> a rdfs:Class ;
  rdfs:label "Hartree Fock Method"@en ;
  rdfs:comment "A Hartree Fock method is a computational quantum mechanical modelling method used to investigate the electronic structure based on variational search over wave functions."@en ;
  rdfs:subClassOf <https://w3id.org/mdo/calculation/ComputationalMethod> .

<https://w3id.org/mdo/core/Calculation> a rdfs:Class .

<https://w3id.org/mdo/calculation/hasComputationalMethod> a rdf:Property ;
  rdfs:label "has computational method"@en ;
  rdfs:comment "hasComputationalMethod represents the relationship between a calculation and a computational method it uses."@en ;
  rdfs:domain <https://w3id.org/mdo/core/Calculation> ;
  rdfs:range <https://w3id.org/mdo/calculation/ComputationalMethod> .

<https://w3id.org/mdo/calculation/GeneralizedGradientApproximation> a rdfs:Class ;
  rdfs:label "Generalized Gradient Approximation"@en ;
  rdfs:comment "A GeneralizedGradientApproximation is a classification of exchange correlation energy functionals that only use the local value of the electronic density and its gradient."@en ;
  rdfs:subClassOf <https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional> .

<https://w3id.org/mdo/calculation/HybridGeneralizedGradientApproximation> a rdfs:Class ;
  rdfs:label "Hybrid Generalized Gradient Approximation"@en ;
  rdfs:comment "A hybrid generalized gradient approximation is a classification of exchange correlation energy functionals that combine exact exchange from Hartree–Fock theory with generalized gradient approximation."@en ;
  rdfs:subClassOf <https://w3id.org/mdo/calculation/HybridFunctional> .

<https://w3id.org/mdo/calculation/HybridmetaGeneralizedGradientApproximation> a rdfs:Class ;
  rdfs:label "Hybrid meta Generalized Gradient Approximation"@en ;
  rdfs:comment "A hybrid meta generalized gradient approximation is a classification of exchange correlation energy functionals that combine exact exchange from Hartree–Fock theory with meta generalized gradient approximation."@en ;
  rdfs:subClassOf <https://w3id.org/mdo/calculation/HybridFunctional> .