Patrick Lambrix
Rickard Armiento
2019-11-07
Huanyu Li
https://github.com/LiUSemWeb/Materials-Design-Ontology/blob/master/LICENSE
Materials Design Ontology - Calculation Module
calculation
https://w3id.org/mdo/calculation/1.0/
This is the calculation module of Materials Design Ontology.
https://github.com/LiUSemWeb/Materials-Design-Ontology
1.0
hasComputationalMethod represents the relationship between a calculation and a computational method it uses.
has computational method
hasParameter represents the relationship between a calculation and the parameters it has.
has parameter
hasXCFunctional represents the relationship between a density functional theory method and the exchange-correlation energy functionals it takes.
has XC functional
ParameterName represents that a computational method parameter has the name in a string.
parameter name
ParameterValue represents that a computational method parameter has the value in a string.
parameter value
A computational method is a way to process structures and/or properties into output structures and/or calculated properties.
Computational Method
A computational method parameter is a parameter used in a computational method.
Computational Method Parameter
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.
Density Functional Theory Method
An ExchangeCorrelationEnergyFunctional is a functional to compute the exchange correlation energy.
Exchange Correlation Energy Functional
A GeneralizedGradientApproximation is a classification of exchange correlation energy functionals that only use the local value of the electronic density and its gradient.
Generalized Gradient Approximation
A Hartree Fock method is a computational quantum mechanical modelling method used to investigate the electronic structure based on variational search over wave functions.
Hartree Fock Method
A hybrid functional is a classification of exchange correlation energy functionals that combine exact exchange from HartreeFock theory with another exchange correlation energy approximation.
Hybrid Functional
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.
Hybrid Generalized Gradient Approximation
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.
Hybrid Meta Generalized Gradient Approximation
A LDA is a classification of exchange correlation energy functionals that only use the local value of the electronic density.
Local Density Approximation
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.
Meta Generalized Gradient Approximation
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