Corresponding anticommutator, 266
Coupled cluster, 6, 20
CCSD(T), 6
T1 and D1 diagnostics, 7
Curvature of spacetime, 219, 227–229, 243
D
Damped dipole, 41
Dark energy, 248
Darwinian evolution, 248
de Broglie waves, 233
Density functional theory (DFT), 37
local density approximation (LDA)
Pade LDA model, 46
B3LYP, 8, 22–24, 26, 80, 84, 91–95, 97,
99–105, 107–109, 149, 165
M06, 8, 22, 24, 25
M11, 8, 22, 25, 26
PBE0, 8, 22–24, 26
frequency domain (FD-TDDFT), 37, 40,
42–44, 50
real-time TDDFT, 40
time-dependent Kohn-Sham equations, 39,
40
Density matrix
reduced, 264, 271
Density matrix element, 162, 163
Density of states, 37, 44–46
Dephasing, 41, 162, 167
Dephasing constant, 162, 167
Diabatic functions, 141
1,1-diamino-2,2-dinitroethylene (FOX-7 or
DADNE), 149
Diatomic, 7–9
Diffusion, 178, 180, 181, 183, 187–191, 280
Diffusion broadening, 188, 189
Diffusion rate, 189–191
Dipole wave in spacetime, 222, 237, 243
Dirac equation with complex energy, 201
Dirac-Kohn-Sham-like equations, 197
Dirac-Sturm approach, 65, 67
Direct inversion of iterative subspace (DIIS), 5
Dissipative system, 277
Distortion of the spacetime, 228, 236, 243
Drug-design, 117
Dynamic polarizability, 61, 62
Dynamic dissociation quenching, 139
Dynamical structure factor, 178
E
Effective barrier for the diffusion, 189
Effective ring current, 165
Einstein’s laws of general relativity, 253
Einstein’s laws of special and general relativity,
249
Electron correlation, 148
Electron-hole pairs, 178
Electronic coherence, 166, 167, 170, 174
Electronic state, 5, 18, 22, 23, 25
Electronic state density, 44
Electrostatic force, 219, 230–234
Energetic materials, 147
Energetic vacuum, 220
Energy density, 221–228, 234, 240, 241, 243,
244
Entropy, 281
Evolution comprises teleomatic, 249
Exchange-correlation effects, 57, 67, 68, 71
Exchange perturbation theory, 55–59, 71, 73
Excited state, 6, 8, 17, 23–26, 148
Explosives, 147, 148
Explosophore, 148
Extended Hartree-Fock, 4
F
Fatty Acid Amide Hydrolase (FAAH),
115–118, 120, 121, 124–126
Feynman diagrams, 198
Feld-assisted nuclear dynamics, 136
Finite difference method, 83
First ionization potential, 155
Floquet theorem, 140
Floquet theory
coupled channel equations, 140
quasi-adiabatic formulation, 140–144
direct solution of the time-dependent
Schrodinger equation, 144–145
Fluctuations of spacetime, 221, 223
Foley law, 70, 73
Free energy configuration, 267
Free energy of solvation, 94, 108, 109
Frequency domain (FD-TDDFT), 40
G
Gaussian basis set, 42, 149
Geminals, 262, 263
General relativity, 219, 228, 248, 249, 252, 253
Geometry of spacetime, 232
Gepol model, 93
Gödel paradox, 249
Gödel’s incompleteness theorem, 248
Gödelian arrow of time, 277
Gold clusters, 38, 39
Governing teleomatic processes, 278
286
Index
Coupled cluster, 6, 20
CCSD(T), 6
T1 and D1 diagnostics, 7
Curvature of spacetime, 219, 227–229, 243
D
Damped dipole, 41
Dark energy, 248
Darwinian evolution, 248
de Broglie waves, 233
Density functional theory (DFT), 37
local density approximation (LDA)
Pade LDA model, 46
B3LYP, 8, 22–24, 26, 80, 84, 91–95, 97,
99–105, 107–109, 149, 165
M06, 8, 22, 24, 25
M11, 8, 22, 25, 26
PBE0, 8, 22–24, 26
frequency domain (FD-TDDFT), 37, 40,
42–44, 50
real-time TDDFT, 40
time-dependent Kohn-Sham equations, 39,
40
Density matrix
reduced, 264, 271
Density matrix element, 162, 163
Density of states, 37, 44–46
Dephasing, 41, 162, 167
Dephasing constant, 162, 167
Diabatic functions, 141
1,1-diamino-2,2-dinitroethylene (FOX-7 or
DADNE), 149
Diatomic, 7–9
Diffusion, 178, 180, 181, 183, 187–191, 280
Diffusion broadening, 188, 189
Diffusion rate, 189–191
Dipole wave in spacetime, 222, 237, 243
Dirac equation with complex energy, 201
Dirac-Kohn-Sham-like equations, 197
Dirac-Sturm approach, 65, 67
Direct inversion of iterative subspace (DIIS), 5
Dissipative system, 277
Distortion of the spacetime, 228, 236, 243
Drug-design, 117
Dynamic polarizability, 61, 62
Dynamic dissociation quenching, 139
Dynamical structure factor, 178
E
Effective barrier for the diffusion, 189
Effective ring current, 165
Einstein’s laws of general relativity, 253
Einstein’s laws of special and general relativity,
249
Electron correlation, 148
Electron-hole pairs, 178
Electronic coherence, 166, 167, 170, 174
Electronic state, 5, 18, 22, 23, 25
Electronic state density, 44
Electrostatic force, 219, 230–234
Energetic materials, 147
Energetic vacuum, 220
Energy density, 221–228, 234, 240, 241, 243,
244
Entropy, 281
Evolution comprises teleomatic, 249
Exchange-correlation effects, 57, 67, 68, 71
Exchange perturbation theory, 55–59, 71, 73
Excited state, 6, 8, 17, 23–26, 148
Explosives, 147, 148
Explosophore, 148
Extended Hartree-Fock, 4
F
Fatty Acid Amide Hydrolase (FAAH),
115–118, 120, 121, 124–126
Feynman diagrams, 198
Feld-assisted nuclear dynamics, 136
Finite difference method, 83
First ionization potential, 155
Floquet theorem, 140
Floquet theory
coupled channel equations, 140
quasi-adiabatic formulation, 140–144
direct solution of the time-dependent
Schrodinger equation, 144–145
Fluctuations of spacetime, 221, 223
Foley law, 70, 73
Free energy configuration, 267
Free energy of solvation, 94, 108, 109
Frequency domain (FD-TDDFT), 40
G
Gaussian basis set, 42, 149
Geminals, 262, 263
General relativity, 219, 228, 248, 249, 252, 253
Geometry of spacetime, 232
Gepol model, 93
Gödel paradox, 249
Gödel’s incompleteness theorem, 248
Gödelian arrow of time, 277
Gold clusters, 38, 39
Governing teleomatic processes, 278
286
Index