Statements (35)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
computational chemistry method
|
| gptkbp:advantage |
computational efficiency
|
| gptkbp:appliesTo |
solids
nanostructures molecules |
| gptkbp:basedOn |
gptkb:Density_Functional_Theory
|
| gptkbp:citation |
Runge, E.; Gross, E.K.U. Phys. Rev. Lett. 1984, 52, 997.
|
| gptkbp:developedBy |
1980s
|
| gptkbp:fullName |
Time-Dependent Density Functional Theory
|
| https://www.w3.org/2000/01/rdf-schema#label |
TDDFT
|
| gptkbp:implementedIn |
gptkb:Q-Chem
gptkb:NWChem gptkb:Gaussian gptkb:ORCA Turbomole |
| gptkbp:input |
gptkb:density_functional_theory
basis set molecular geometry |
| gptkbp:limitation |
accuracy for charge-transfer states
approximation of exchange-correlation functionals |
| gptkbp:notableContributor |
gptkb:Walter_Kohn
gptkb:E.K.U._Gross gptkb:Robert_G._Parr |
| gptkbp:output |
absorption spectra
excitation energies oscillator strengths transition dipole moments |
| gptkbp:relatedTo |
gptkb:Kohn-Sham_equations
linear response theory |
| gptkbp:theoreticalFoundation |
Runge-Gross theorem
|
| gptkbp:usedFor |
electronic structure calculations
excited state calculations optical spectra prediction |
| gptkbp:bfsParent |
gptkb:time-dependent_density_functional_theory
|
| gptkbp:bfsLayer |
5
|