TDDFT in Chemistry and Biochemistry III - TDDFT.org

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One- and Two-Photon Absorption Spectra of FluoresceinN. S. Makarov et al., Optics Express, 2008, 16, 4029.Dmitrij Rappoport (Harvard U.) TDDFT in Chemistry III TDDFT Winter School 2010 4 / 22
Kohn–Sham Orbital ResponseGround state Kohn–Sham determinant∣ ∣∣∣∣∣∣∣ ϕ 1 (r 1 , σ 1 ) ϕ 2 (r 1 , σ 1 ) . . . ϕ n (r 1 , σ 1 )Φ KS (r 1 , σ 1 , . . . , r n , σ n ) = √ 1ϕ 1 (r 2 , σ 2 ) ϕ 2 (r 2 , σ 2 ) . . . ϕ n (r 2 , σ 2 )n! . . . . . . . . . . . .ϕ 1 (r n , σ n ) ϕ 2 (r n , σ n ) . . . ϕ n (r n , σ n ) ∣Static (ground-state) Kohn–Sham orbitalsH (0),KS ϕ i (r, σ) = ε i ϕ i (r, σ)ϕ i (r, σ) i = 1, . . . , N occ Occupied orbitalsϕ a (r, σ) a = 1, . . . , N virt Virtual orbitalsϕ p (r, σ) a = 1, . . . , N General orbitalsDmitrij Rappoport (Harvard U.) TDDFT in Chemistry III TDDFT Winter School 2010 5 / 22
Page 1 and 2: TDDFT in Chemistry and Biochemistry
Page 3: All Roads Lead to RomeFrequency-Dom
Page 7 and 8: Density Matrix FormulationDensity m
Page 9 and 10: Density Matrix FormulationCoupling
Page 11 and 12: Linear ResponseEquation of motion f
Page 13 and 14: Linear ResponseFrequency-dependent
Page 15 and 16: Higher-Order ResponseFrequency-depe
Page 17 and 18: Strategies for Solving Matrix Equat
Page 19 and 20: Strategies for Solving Matrix Equat
Page 21 and 22: Electronic Polarizabilities of Mole

TDDFT in Chemistry and Biochemistry III - TDDFT.org

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