1984
DOI: 10.1103/physrevlett.52.997
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Density-Functional Theory for Time-Dependent Systems

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Cited by 8,044 publications
(6,348 citation statements)
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References 14 publications
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“…The equilibrium structures of D35 (S 0 ) and D35 + (D 0 ) were optimized using the B3LYP functional 30 and a 6-31G(d) basis set. Time-dependent density functional theory (TDDFT) 31,32 was applied to these geometries for calculating the lowest 5 singlet (neutral D35) and lowest 20 doublet (D35 + ) excited electronic states at vertical excitation using MPW1K 33 and B3LYP functionals in combination with a 6-31+G(d) basis set. Calculations were carried out using the Gaussian 09 package.…”
Section: Calculationsmentioning
confidence: 99%
“…The equilibrium structures of D35 (S 0 ) and D35 + (D 0 ) were optimized using the B3LYP functional 30 and a 6-31G(d) basis set. Time-dependent density functional theory (TDDFT) 31,32 was applied to these geometries for calculating the lowest 5 singlet (neutral D35) and lowest 20 doublet (D35 + ) excited electronic states at vertical excitation using MPW1K 33 and B3LYP functionals in combination with a 6-31+G(d) basis set. Calculations were carried out using the Gaussian 09 package.…”
Section: Calculationsmentioning
confidence: 99%
“…ERKALE can compute electron excitation energies and oscillator strengths using linear response time-dependent DFT [147,148] through the Casida method, [149] which is especially useful in simulating discrete, bound-to-bound state transitions in moderately sized systems. Indeed, it has been shown to give excellent results for valence electron excitations.…”
Section: Valence Electron Excitationsmentioning
confidence: 99%
“…Based on the Runge-Gross theorem which relates time-dependent densities with time-dependent potentials, 5 TDDFT can, in principle, be applied to any time-dependent quantummechanical situation. For strong, time-dependent potentials, the full Kohn-Sham density must be obtained as a function of position and time.…”
Section: Introductionmentioning
confidence: 99%