https://w3id.org/mdo/calculation/
This is the calculation module of Materials Design Ontology.
IRI | https://w3id.org/mdo/calculation/ComputationalMethod |
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Description |
A computational method is a way to process structures and/or properties into output structures and/or calculated properties. |
Super-classes |
(N47b6d518408240ae9d34db8b0023cd5dc and Nda54709e8f604330b4b379cdd1bd44b7c) |
Sub-classes |
DensityFunctionalTheoryMethodc HartreeFockMethodc |
In domain of |
hasParameterop |
In range of |
hasComputationalMethodop |
IRI | https://w3id.org/mdo/calculation/ComputationalMethodParameter |
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Description |
A computational method parameter is a parameter used in a computational method. |
In domain of |
ParameterNamedp ParameterValuedp |
In range of |
hasParameterop |
IRI | https://w3id.org/mdo/calculation/DensityFunctionalTheoryMethod |
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Description |
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. |
Super-classes |
ComputationalMethodc (N807678d55c1e487996c57ac61d6b290cc and Ndba80243cc034803848c7beea0963eddc) |
In domain of |
hasXCFunctionalop |
IRI | https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional |
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Description |
An ExchangeCorrelationEnergyFunctional is a functional to compute the exchange correlation energy. |
Sub-classes |
LocalDensityApproximationc GeneralizedGradientApproximationc HybridFunctionalc MetaGeneralizedGradientApproximationc |
In range of |
hasXCFunctionalop |
IRI | https://w3id.org/mdo/calculation/GeneralizedGradientApproximation |
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Description |
A GeneralizedGradientApproximation is a classification of exchange correlation energy functionals that only use the local value of the electronic density and its gradient. |
Super-classes |
ExchangeCorrelationEnergyFunctionalc |
IRI | https://w3id.org/mdo/calculation/HartreeFockMethod |
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Description |
A Hartree Fock method is a computational quantum mechanical modelling method used to investigate the electronic structure based on variational search over wave functions. |
Super-classes |
ComputationalMethodc |
IRI | https://w3id.org/mdo/calculation/HybridFunctional |
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Description |
A hybrid functional is a classification of exchange correlation energy functionals that combine exact exchange from HartreeFock theory with another exchange correlation energy approximation. |
Super-classes |
ExchangeCorrelationEnergyFunctionalc |
Sub-classes |
HybridGeneralizedGradientApproximationc HybridMetaGeneralizedGradientApproximationc |
IRI | https://w3id.org/mdo/calculation/HybridGeneralizedGradientApproximation |
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Description |
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. |
Super-classes |
HybridFunctionalc |
IRI | https://w3id.org/mdo/calculation/HybridMetaGeneralizedGradientApproximation |
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Description |
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. |
Super-classes |
HybridFunctionalc |
IRI | https://w3id.org/mdo/calculation/LocalDensityApproximation |
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Description |
A LDA is a classification of exchange correlation energy functionals that only use the local value of the electronic density. |
Super-classes |
ExchangeCorrelationEnergyFunctionalc |
IRI | https://w3id.org/mdo/calculation/MetaGeneralizedGradientApproximation |
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Description |
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. |
Super-classes |
ExchangeCorrelationEnergyFunctionalc |
IRI | https://w3id.org/mdo/core/Calculation |
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Restrictions |
hasComputationalMethodop exactly 1 ComputationalMethodc |
In domain of |
hasComputationalMethodop |
IRI | https://w3id.org/mdo/calculation/hasComputationalMethod |
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Description | hasComputationalMethod represents the relationship between a calculation and a computational method it uses. |
Domain(s) | core:Calculationc |
Range(s) | ComputationalMethodc |
IRI | https://w3id.org/mdo/calculation/hasParameter |
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Description | hasParameter represents the relationship between a calculation and the parameters it has. |
Domain(s) | ComputationalMethodc |
Range(s) | ComputationalMethodParameterc |
IRI | https://w3id.org/mdo/calculation/hasXCFunctional |
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Description | hasXCFunctional represents the relationship between a density functional theory method and the exchange-correlation energy functionals it takes. |
Domain(s) | DensityFunctionalTheoryMethodc |
Range(s) | ExchangeCorrelationEnergyFunctionalc |
IRI | https://w3id.org/mdo/calculation/ParameterName |
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Description | ParameterName represents that a computational method parameter has the name in a string. |
Domain(s) | ComputationalMethodParameterc |
Range(s) | xsd:stringc |
IRI | https://w3id.org/mdo/calculation/ParameterValue |
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Description | ParameterValue represents that a computational method parameter has the value in a string. |
Domain(s) | ComputationalMethodParameterc |
Range(s) | xsd:stringc |
IRI | http://purl.org/dc/terms/contributor |
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IRI | http://purl.org/dc/terms/created |
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IRI | http://purl.org/dc/terms/creator |
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IRI | http://purl.org/dc/terms/license |
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IRI | http://purl.org/dc/terms/title |
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IRI | http://purl.org/vocab/vann/preferredNamespacePrefix |
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IRI | http://purl.org/vocab/vann/preferredNamespaceUri |
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https://w3id.org/mdo/calculation/
https://w3id.org/mdo/core/
http://purl.org/dc/terms/
http://www.w3.org/2002/07/owl#
http://www.w3.org/ns/prov#
http://www.w3.org/1999/02/22-rdf-syntax-ns#
http://www.w3.org/2000/01/rdf-schema#
https://schema.org/
http://www.w3.org/2004/02/skos/core#
http://purl.org/vocab/vann/
http://www.w3.org/XML/1998/namespace
http://www.w3.org/2001/XMLSchema#
c | Classes |
op | Object Properties |
fp | Functional Properties |
dp | Data Properties |
dp | Annotation Properties |
p | Properties |
ni | Named Individuals |