time-dependent density functional theory
GPTKB entity
Statements (36)
| Predicate | Object |
|---|---|
| gptkbp:instanceOf |
quantum mechanical theory
|
| gptkbp:abbreviation |
gptkb:TDDFT
|
| gptkbp:appliesTo |
solids
electronic structure nanostructures molecules |
| gptkbp:basedOn |
Runge-Gross theorem
|
| gptkbp:citation |
Runge, E.; Gross, E.K.U. (1984). Phys. Rev. Lett. 52, 997.
|
| gptkbp:computational_method |
linear response TDDFT
real-time TDDFT |
| gptkbp:describes |
time-dependent quantum systems
|
| gptkbp:estimatedCost |
many-body quantum systems
|
| gptkbp:extendsTo |
gptkb:density_functional_theory
|
| gptkbp:field |
gptkb:quantum_physics
condensed matter physics theoretical chemistry |
| gptkbp:formedBy |
gptkb:E.K.U._Gross
E. Runge |
| https://www.w3.org/2000/01/rdf-schema#label |
time-dependent density functional theory
|
| gptkbp:introducedIn |
1984
|
| gptkbp:limitation |
approximate exchange-correlation functionals
charge-transfer excitations double excitations |
| gptkbp:mathematical_framework |
gptkb:Kohn-Sham_equations
|
| gptkbp:relatedTo |
configuration interaction
time-dependent Hartree-Fock |
| gptkbp:software |
gptkb:lake
gptkb:Q-Chem gptkb:NWChem gptkb:Gaussian gptkb:ORCA |
| gptkbp:usedFor |
optical properties
excited state calculations response properties |
| gptkbp:bfsParent |
gptkb:Angel_Rubio
|
| gptkbp:bfsLayer |
4
|