Surface flux, 257
Surface hopping, 415, 419
Symmetry-adapted cluster configuration
interaction (SAC-CI), 329
T
Tamm–Dancoff approximation (TDA), 460
Tetracene, 117
Tetracyanoethylene (TCNE), 86, 120
Tetradecacene, 117
Time-dependent density functional theory,
restricted excitation window
(REW-TDDFT), 298
Time-dependent density matrix functional, 125
Time-dependent density-functional
approximations (TDDFAs), 9
Time-dependent density-functional-based tight
binding (TD-DFTB), 423
Time-dependent density-functional theory
(TDDFT), 1, 7, 61, 185, 219, 347, 377
adiabatic (ATDDFT), 62
linear response (LR-TDDFT), 11, 422, 457
real-time, 11, 273, 308
spin-flip, 445, 447, 458
Time-dependent embedding, 245
Time-dependent exterior complex scaling, 244,
253
Time-dependent Hartree-Fock (TDHF) theory,
300
Time-resolved four-wave mixing, 279
Trajectory surface hopping (TSH), 318
Transition dipole moments (TDMs), 314
Transition metal complexes, 377
Transition metal oxides (TMO), 151
U
Uracil, 116
V
van Leeuwen theorem, 8
Vertical excitation model (VEM), 353
Vibronic couplings, 377, 382
W
Wannier excitons, 188, 212
Wannier orbitals, 321
Wavefunction theory (WFT), 98, 447
X
X-ray absorption near edge structure
(XANES), 279, 293, 307, 321,
330, 402
X-ray double-quantum-coherence (XDQC),
328, 330
X-ray free electron lasers (XFEL), 276
X-ray photoelectron spectroscopy (XPS),
331, 335
X-ray Raman spectroscopy, stimulated
(SXRS), 273, 284
X-ray spectroscopies, nonlinear, 278
Z
Zero-point vibrational energy (ZPVE), 350
Zeroth-order regular approximation (ZORA),
381
Zn/Ni porphyrin heterodimer, 304
Index
481