Constricted variational density functional
theory (CV-DFT), 63
Contact exciton, 201
Core excitations, 273
density functionals, 322
Core hole, 314
Crystal field multiplet (CFM), 321
Cyanine, 359
Cyclopentadiene, 70, 116
Cyclopropene, 70, 116
Cytosine, 435
D
Davydov excitons, 187
Decoherence-induced surface hopping (DISH),
421
Density-functional approximations (DFAs), 6
Density functional resonance theory (DFRT),
237
Density-functional theory (DFT), 1, 61, 273,
415, 447
constricted variational, 61
ensemble, 97, 99, 445
Kohn–Sham (KS-DFT), 62
time-dependent (TDDFT), 1, 7, 61, 185,
219, 347, 377
Density functional theory, constricted
variational (CV-DFT), 63
Density matrix functional theory, 125, 131
Density–potential mapping, 221
Dielectric functions, 185
Diffusion Monte–Carlo (DMC), 119
Diphenydibenzofulvene, 435
Double core hole (DCH) states, 314
Double excitation, 273
Double-quantum coherence, 273, 280, 328
Douglas–Kroll (DK), 381
Dye sensitized solar cells (DSSC), 366
Dyes, inorganic, 119, 357, 362, 468
organic, 63
Dyson’s equation, 22
E
Electron correlation, 125
nondynamic, 97
Electron–hole operators, expansion of
polarizability, 324
Electron photoemission, 254
Electronic excited states, 1, 97
Ensemble density functional theory, 97, 445
Equation of motion (EOM), 24, 301, 353
Equivalent core hole (ECH), (Z+1), 293
Ethylene, 4, 46, 70, 116, 429, 461, 465, 471
electronic excitation energies, 116
photochemical isomerization, 4
torsion, 38
Exact exchange (EXX) theory, 26
Exchange–correlation (XC) energy, 237
functionals, 347
kernel, 39, 49, 98, 185
Excitation energy, 11
transfer (EET), 304
Excited electronic states, 1, 97
Excited-state intramolecular proton transfer
(ESIPT), 364
Excited states, 415, 445
dynamics, 377
REKS, 116
Excitons, 185, 213, 276, 329
Extended Koopmans’ theorem (EKT), 153
Extended X-ray absorption fine structure
(EXAFS), 279
Exterior complex scaling, 253
F
Fe(bpy) 3
2+ , 401
Fluoroborates, 363
Formaldehyde, 3
Frank–Condon (FC) region, 335, 348, 417, 461
Frenkel–Dirac action, 9
Frenkel excitons, 187
Fundamental gap, 154
Furan, 116, 314, 318, 435
G
Gas phase, 349
Generalized gradient approximation (GGA),
86, 322, 389
Global-flux surface hopping (GFSH), 421
Global hybrid (GH), 7
Graphene, 435
Green’s function, 15, 18, 22, 52, 190, 244, 320
Guanine, 435
H
Hartree–Fock (HF), 2, 129, 237, 242, 295
exchange correlation, 35, 42, 65, 86, 148,
160, 197
nonlocal exchange, 191
time-dependent, 423
Heptacene, 117
478
Index
theory (CV-DFT), 63
Contact exciton, 201
Core excitations, 273
density functionals, 322
Core hole, 314
Crystal field multiplet (CFM), 321
Cyanine, 359
Cyclopentadiene, 70, 116
Cyclopropene, 70, 116
Cytosine, 435
D
Davydov excitons, 187
Decoherence-induced surface hopping (DISH),
421
Density-functional approximations (DFAs), 6
Density functional resonance theory (DFRT),
237
Density-functional theory (DFT), 1, 61, 273,
415, 447
constricted variational, 61
ensemble, 97, 99, 445
Kohn–Sham (KS-DFT), 62
time-dependent (TDDFT), 1, 7, 61, 185,
219, 347, 377
Density functional theory, constricted
variational (CV-DFT), 63
Density matrix functional theory, 125, 131
Density–potential mapping, 221
Dielectric functions, 185
Diffusion Monte–Carlo (DMC), 119
Diphenydibenzofulvene, 435
Double core hole (DCH) states, 314
Double excitation, 273
Double-quantum coherence, 273, 280, 328
Douglas–Kroll (DK), 381
Dye sensitized solar cells (DSSC), 366
Dyes, inorganic, 119, 357, 362, 468
organic, 63
Dyson’s equation, 22
E
Electron correlation, 125
nondynamic, 97
Electron–hole operators, expansion of
polarizability, 324
Electron photoemission, 254
Electronic excited states, 1, 97
Ensemble density functional theory, 97, 445
Equation of motion (EOM), 24, 301, 353
Equivalent core hole (ECH), (Z+1), 293
Ethylene, 4, 46, 70, 116, 429, 461, 465, 471
electronic excitation energies, 116
photochemical isomerization, 4
torsion, 38
Exact exchange (EXX) theory, 26
Exchange–correlation (XC) energy, 237
functionals, 347
kernel, 39, 49, 98, 185
Excitation energy, 11
transfer (EET), 304
Excited electronic states, 1, 97
Excited-state intramolecular proton transfer
(ESIPT), 364
Excited states, 415, 445
dynamics, 377
REKS, 116
Excitons, 185, 213, 276, 329
Extended Koopmans’ theorem (EKT), 153
Extended X-ray absorption fine structure
(EXAFS), 279
Exterior complex scaling, 253
F
Fe(bpy) 3
2+ , 401
Fluoroborates, 363
Formaldehyde, 3
Frank–Condon (FC) region, 335, 348, 417, 461
Frenkel–Dirac action, 9
Frenkel excitons, 187
Fundamental gap, 154
Furan, 116, 314, 318, 435
G
Gas phase, 349
Generalized gradient approximation (GGA),
86, 322, 389
Global-flux surface hopping (GFSH), 421
Global hybrid (GH), 7
Graphene, 435
Green’s function, 15, 18, 22, 52, 190, 244, 320
Guanine, 435
H
Hartree–Fock (HF), 2, 129, 237, 242, 295
exchange correlation, 35, 42, 65, 86, 148,
160, 197
nonlocal exchange, 191
time-dependent, 423
Heptacene, 117
478
Index