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gptkbp:instanceOf
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gptkb:computational_chemistry_method
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gptkbp:advantage
|
computational efficiency
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gptkbp:appliesTo
|
solids
nanostructures
molecules
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gptkbp:basedOn
|
gptkb:Density_Functional_Theory
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gptkbp:citation
|
Runge, E.; Gross, E.K.U. Phys. Rev. Lett. 1984, 52, 997.
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gptkbp:developedBy
|
1980s
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gptkbp:fullName
|
Time-Dependent Density Functional Theory
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gptkbp:implementedIn
|
gptkb:Q-Chem
gptkb:NWChem
gptkb:Gaussian
gptkb:ORCA
Turbomole
|
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gptkbp:input
|
gptkb:density_functional_theory
gptkb:basis_set
molecular geometry
|
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gptkbp:limitation
|
accuracy for charge-transfer states
approximation of exchange-correlation functionals
|
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gptkbp:notableContributor
|
gptkb:Walter_Kohn
gptkb:E.K.U._Gross
gptkb:Robert_G._Parr
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|
gptkbp:output
|
absorption spectra
excitation energies
oscillator strengths
transition dipole moments
|
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gptkbp:relatedTo
|
gptkb:Kohn-Sham_equations
linear response theory
|
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gptkbp:theoreticalFoundation
|
Runge-Gross theorem
|
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gptkbp:usedFor
|
electronic structure calculations
excited state calculations
optical spectra prediction
|
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gptkbp:bfsParent
|
gptkb:time-dependent_DFT
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gptkbp:bfsLayer
|
8
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|
https://www.w3.org/2000/01/rdf-schema#label
|
TDDFT
|