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"Patrick Lambrix"^^ .
"Rickard Armiento"^^ .
"2019-11-07" .
"Huanyu Li"^^ .
"https://github.com/huanyu-li/Materials-Design-Ontology/blob/master/LICENSE" .
"Materials Design Ontology - Calculation Module"@en .
"calculation" .
"https://w3id.org/mdo/calculation/1.0/" .
"This is the calculation module of Materials Design Ontology."@en .
"https://github.com/huanyu-li/Materials-Design-Ontology" .
"1.0"^^ .
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"hasComputationalMethod represents the relationship between a calculation and a computational method it uses."@en .
"has computational method"@en .
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"hasParameter represents the relationship between a calculation and the parameters it has."@en .
"has parameter"@en .
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"hasXCFunctional represents the relationship between a density functional theory method and the exchange-correlation energy functionals it takes."@en .
"has XC functional"@en .
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"ParameterName represents that a computational method parameter has the name in a string."@en .
"parameter name"@en .
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"ParameterValue represents that a computational method parameter has the value in a string."@en .
"parameter value"@en .
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_:genid1 .
_:genid3 _:genid2 .
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_:genid5 _:genid4 .
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"A computational method is a way to process structures and/or properties into output structures and/or calculated properties."@en .
"Computational Method"@en .
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"A computational method parameter is a parameter used in a computational method."@en .
"Computational Method Parameter"@en .
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"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 .
"Density Functional Theory Method"@en .
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"An ExchangeCorrelationEnergyFunctional is a functional to compute the exchange correlation energy."@en .
"Exchange Correlation Energy Functional"@en .
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"A GeneralizedGradientApproximation is a classification of exchange correlation energy functionals that only use the local value of the electronic density and its gradient."@en .
"Generalized Gradient Approximation"@en .
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"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 .
"Hartree Fock Method"@en .
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"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 .
"Hybrid Functional"@en .
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"A hybrid generalized gradient approximation is a classification of exchange correlation energy functionals that combine exact exchange from Hartree\u2013Fock theory with generalized gradient approximation."@en .
"Hybrid Generalized Gradient Approximation"@en .
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"A hybrid meta generalized gradient approximation is a classification of exchange correlation energy functionals that combine exact exchange from Hartree\u2013Fock theory with meta generalized gradient approximation."@en .
"Hybrid meta Generalized Gradient Approximation"@en .
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"An LDA is a classification of exchange correlation energy functionals that only use the local value of the electronic density."@en .
"Local Density Approximation"@en .
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"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\u2013Sham orbital kinetic energy density."@en .
"meta Generalized Gradient Approximation"@en .
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_:genid11