Materials Design Ontology - Calculation Module

A computational method is a way to process structures and/or properties into output structures and/or calculated properties.

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

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.

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

A GeneralizedGradientApproximation is a classification of exchange correlation energy functionals that only use the local value of the electronic density and its gradient.

A Hartree Fock method is a computational quantum mechanical modelling method used to investigate the electronic structure based on variational search over wave functions.

A hybrid functional is a classification of exchange correlation energy functionals that combine exact exchange from HartreeFock theory with another exchange correlation energy approximation.

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.

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.

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

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.