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Density functional theory (DFT) is a computational quantum mechanical modeling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-elec…
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density functional dft correlation energy potential theory exchange functionals system electron electrons equation classical function interactions systems displaystyle used particles
| Subject | Predicate | Object | Confidence | Src |
|---|---|---|---|---|
| Density functional theory | is a | classical statistical method to investigate the properties of many-body systems consisting of interacting molecules | 0.90 | text |
| Mössbauer spectroscopy or perturbed angular correlation | instance of | DFT has become an important tool for methods of nuclear spectroscopy | 0.80 | text |
| in order to understand the origin of specific electric field gradients in crystals.DFT sometimes does not properly describe | instance of | DFT has become an important tool for methods of nuclear spectroscopy | 0.80 | text |
| fundamental material properties | instance of | without requiring higher-order parameters | 0.80 | text |
| the van der Waals theory for the equation of state | instance of | Classical DFT has its roots in theories | 0.80 | text |
| the virial expansion method for the pressure | instance of | Classical DFT has its roots in theories | 0.80 | text |
| the long range London dispersion force | instance of | In a perturbation theory approach the direct correlation function is given by the sum of the direct correlation in a known system such as hard spheres and a term in a weak inter… | 0.80 | text |
| the weighted density approximation for a direct correlation function of a uniform system which distributes the neighboring particles with an effective weighted density calculated from a self-consistent condition on the direct correlation function.The variational Mermin principle leads to an equation for the equilibrium density | instance of | Other improvements have been suggested | 0.80 | text |
| system properties are calculated from the solution for the density | instance of | Other improvements have been suggested | 0.80 | text |
| Density functional theory | has application | In | 0.60 | section |
| Density functional theory | has application | Specifically | 0.60 | section |
| Density functional theory | has application | DFT | 0.60 | section |
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