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Materials Design Ontology - Calculation Module

Metadata

IRI
https://w3id.org/mdo/calculation/
Creator(s)
Huanyu Li
Contributors(s)
Patrick Lambrix
Rickard Armiento
Created
2019-11-07
Version Information
1.1
Version IRI
https://w3id.org/mdo/calculation/1.1/
Imports
https://w3id.org/mdo/core/1.1/
License
https://github.com/LiUSemWeb/Materials-Design-Ontology/blob/master/LICENSE
Ontology RDF
RDF (xml)

Description

This is the calculation module of Materials Design Ontology.

Table of Contents

  1. Classes
  2. Object Properties
  3. Datatype Properties
  4. Annotation Properties
  5. Namespaces
  6. Legend

Overview

Figure 1: Ontology overview

Classes

Computational Methodc

IRI https://w3id.org/mdo/calculation/ComputationalMethod
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

Computational Method Parameterc

IRI https://w3id.org/mdo/calculation/ComputationalMethodParameter
Description

A computational method parameter is a parameter used in a computational method.

In domain of ParameterNamedp
ParameterValuedp
In range of hasParameterop

Density Functional Theory Methodc

IRI https://w3id.org/mdo/calculation/DensityFunctionalTheoryMethod
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

Exchange Correlation Energy Functionalc

IRI https://w3id.org/mdo/calculation/ExchangeCorrelationEnergyFunctional
Description

An ExchangeCorrelationEnergyFunctional is a functional to compute the exchange correlation energy.

Sub-classes LocalDensityApproximationc
GeneralizedGradientApproximationc
HybridFunctionalc
MetaGeneralizedGradientApproximationc
In range of hasXCFunctionalop

Generalized Gradient Approximationc

IRI https://w3id.org/mdo/calculation/GeneralizedGradientApproximation
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

Hartree Fock Methodc

IRI https://w3id.org/mdo/calculation/HartreeFockMethod
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

Hybrid Functionalc

IRI https://w3id.org/mdo/calculation/HybridFunctional
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

Hybrid Generalized Gradient Approximationc

IRI https://w3id.org/mdo/calculation/HybridGeneralizedGradientApproximation
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

Hybrid Meta Generalized Gradient Approximationc

IRI https://w3id.org/mdo/calculation/HybridMetaGeneralizedGradientApproximation
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

Local Density Approximationc

IRI https://w3id.org/mdo/calculation/LocalDensityApproximation
Description

A LDA is a classification of exchange correlation energy functionals that only use the local value of the electronic density.

Super-classes ExchangeCorrelationEnergyFunctionalc

Meta Generalized Gradient Approximationc

IRI https://w3id.org/mdo/calculation/MetaGeneralizedGradientApproximation
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

Calculationc

IRI https://w3id.org/mdo/core/Calculation
Restrictions hasComputationalMethodop exactly 1 ComputationalMethodc
In domain of hasComputationalMethodop

Object Properties

has computational methodop

IRI https://w3id.org/mdo/calculation/hasComputationalMethod
Description hasComputationalMethod represents the relationship between a calculation and a computational method it uses.
Domain(s) core:Calculationc
Range(s) ComputationalMethodc

has parameterop

IRI https://w3id.org/mdo/calculation/hasParameter
Description hasParameter represents the relationship between a calculation and the parameters it has.
Domain(s) ComputationalMethodc
Range(s) ComputationalMethodParameterc

has XC functionalop

IRI https://w3id.org/mdo/calculation/hasXCFunctional
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

Datatype Properties

parameter namedp

IRI https://w3id.org/mdo/calculation/ParameterName
Description ParameterName represents that a computational method parameter has the name in a string.
Domain(s) ComputationalMethodParameterc
Range(s) xsd:stringc

parameter valuedp

IRI https://w3id.org/mdo/calculation/ParameterValue
Description ParameterValue represents that a computational method parameter has the value in a string.
Domain(s) ComputationalMethodParameterc
Range(s) xsd:stringc

Annotation Properties

contributorap

IRI http://purl.org/dc/terms/contributor

createdap

IRI http://purl.org/dc/terms/created

creatorap

IRI http://purl.org/dc/terms/creator

licenseap

IRI http://purl.org/dc/terms/license

titleap

IRI http://purl.org/dc/terms/title

preferredNamespacePrefixap

IRI http://purl.org/vocab/vann/preferredNamespacePrefix

preferredNamespaceUriap

IRI http://purl.org/vocab/vann/preferredNamespaceUri

Named Individuals

Namespaces

:
https://w3id.org/mdo/calculation/
core
https://w3id.org/mdo/core/
dcterms
http://purl.org/dc/terms/
owl
http://www.w3.org/2002/07/owl#
prov
http://www.w3.org/ns/prov#
rdf
http://www.w3.org/1999/02/22-rdf-syntax-ns#
rdfs
http://www.w3.org/2000/01/rdf-schema#
sdo
https://schema.org/
skos
http://www.w3.org/2004/02/skos/core#
vann
http://purl.org/vocab/vann/
xml
http://www.w3.org/XML/1998/namespace
xsd
http://www.w3.org/2001/XMLSchema#

Legend

cClasses
opObject Properties
fpFunctional Properties
dpData Properties
dpAnnotation Properties
pProperties
niNamed Individuals