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| Parr R., Yang W. — Density-functional theory of atoms and molecules |
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| Ïðåäìåòíûé óêàçàòåëü |
Electron density, atomic, piecewise exponential approximation for 116
Electron density, cusp at nucleus in 14
Electron density, differential equation for 243
Electron density, effect of Weizsacker correction 127
Electron density, example of non-v-representable 54
Electron density, for atoms in molecules 223
Electron density, in Gordon — Kim method 219
Electron density, in LDA method 156
Electron density, in terms of Kohn — Sham orbitals 145 203
Electron density, in terms of natural orbitals 143
Electron density, in TFDW model 133
Electron density, long-range behavior of 15
Electron density, N-representability of 55—56
Electron density, operator 68 170
Electron density, path-integral representation 162
Electron density, scaled 109 237
Electron density, second-quantized formula 264
Electron density, Thomas — Fermi theory 110—112
Electron density, Thomas — Fermi — Dirac model 110
Electron magnetization density 170
Electron repulsion energy functional, determination by constrained search 214
Electron repulsion energy functional, Hartree — Fock 106
Electron repulsion energy functional, universal 60 63
Electron spin density 169
Electron spin susceptibility 173
Electron-electron repulsion energy, classical 34 238 248
Electron-electron repulsion energy, in Hartree — Fock theory 8 11
Electron-electron repulsion energy, in terms of exchange-correlation hole 35
Electron-electron repulsion energy, in terms of second-order density matrix 124 177
Electron-electron repulsion energy, local model 123—127
Electron-electron repulsion energy, operator for 4 263
Electronegativity equalization 90—95
Electronegativity equalization in bond-charge model 232—234
Electronegativity equalization in HSAB analysis 226—228
Electronegativity equalization in polyatomic molecules 235
Electronegativity, alternative definitions 93
Electronegativity, as chemical potential 74—75 92 276
Electronegativity, as driving force for charge transfer 92
Electronegativity, difference, as coordinate in structure-stability diagrams 235
Electronegativity, equalization schemes 92
Electronegativity, finite-difference definition 83 95—96
Electronegativity, history of concept 92
Electronegativity, in bond-charge model 230—234
Electronegativity, intrinsic framework 235
Electronegativity, Mulliken's formula 74 93 166
Electronegativity, periodic dependence on atomic number 94—95
Electronegativity, transition-state calculation 166—167
Electronegativity, valence-state dependence 93
Electronegativity, values for 95 276—279
Electronic energy (functional) 3
Electronic energy (functional), atoms, calculated by various methods 134 156
Electronic energy (functional), canonical ensemble 82
Electronic energy (functional), change in charge transfer process 91 226—227
Electronic energy (functional), convexity of 72 78 80 81 84 95
Electronic energy (functional), density-matrix formula 31 33 37 39 60
Electronic energy (functional), density-matrix-functional theory 213
Electronic energy (functional), differentiability of 52
Electronic energy (functional), differential expression for 87
Electronic energy (functional), excited state theory 207
Electronic energy (functional), Gordon — Kim method 219
Electronic energy (functional), grand canonical ensemble dft 71
Electronic energy (functional), Hartree — Fock theory 7 8 9
Electronic energy (functional), Hartree — Fock — Kohn — Sham theory 184
Electronic energy (functional), in density-functional theory 52
Electronic energy (functional), Kohn — Sham theory 145 147 165
Electronic energy (functional), multicomponent systems 216
Electronic energy (functional), purely local model 126
Electronic energy (functional), spin-density-functional theory 171
Electronic energy (functional), spin-polarized Kohn — Sham theory 172
Electronic energy (functional), TFDW model 133—135
Electronic energy (functional), Thomas — Fermi theory 49
Electronic energy (functional), Thomas — Fermi — Dirac model 109—110
Electronic energy (functional), uniform electron gas 271—275
Electrophilic reagent 101
Electrostatic potential 50
Electrostatic potential used to define electronegativity 93
Electrostatic theorem 17
Ellis, D.E. 179 290
Embedded atoms (effective medium theory) 243
Energy functional See electronic energy (functional)
Engel, E. 136 243 291
Englert, B.-G. 117 140 243 291 292
Englisch, H. 71 187 205 208 217 292
Englisch, R. 71 187 205 217 292
Entropy functional 63
Entropy functional for non-interacting reference system 201
Entropy maximization 44 45 239—241
Entropy of a mixed state 44
ErdahI, R. 31 282 292
Euler — Lagrange (Euler) equation, density-functional theory 52 71 74 142 204
Euler — Lagrange (Euler) equation, finite-temperature dft 68
Euler — Lagrange (Euler) equation, for extremal of a functional 252—253
Euler — Lagrange (Euler) equation, Hartree — Fock theory 38
Euler — Lagrange (Euler) equation, Hartree — Fock — Kohn — Sham method 184
Euler — Lagrange (Euler) equation, in finite-temperate Kohn — Sham theory 203
Euler — Lagrange (Euler) equation, in purely local theory 127
Euler — Lagrange (Euler) equation, Kohn — Sham method 142 144 146 158 165
Euler — Lagrange (Euler) equation, modified Thomas — Fermi model 117
Euler — Lagrange (Euler) equation, natural boundary conditions for 254
Euler — Lagrange (Euler) equation, spin-polarized Kohn — Sham method 172
Euler — Lagrange (Euler) equation, TFDW model 133 135
Euler — Lagrange (Euler) equation, Thomas — Fermi theory 50
Euler — Lagrange (Euler) equation, Thomas — Fermi — Dirac model 109
Euler — Lagrange (Euler) equation, wave function theory 6
Evans, G.C. 246 292
Evans, R. 67 69 292
Exchange energies of atoms 120 123 182 198
Exchange energy (functional), Dirac formula 108 113 154 272
Exchange energy (functional), for uniform electron gas 272—274
Exchange energy (functional), Gaussian formula 120
Exchange energy (functional), gradient correction 140 197
Exchange energy (functional), in Gordon — Kim method 219
Exchange energy (functional), in Hartree — Fock theory 106
Exchange energy (functional), in spin-density-functional theory 176—177 273
Exchange energy (functional), in terms of exchange hole 190
Exchange energy (functional), phase-space approach to 141 242—243
Exchange energy (functional), rational fraction approximation 141
Exchange energy (functional), scaling behavior 238
Exchange hole 40 189 193
Exchange hole, calculated for neon atom 191 192 193
Exchange hole, spherical average 193
Exchange hole, sum rule 190
Exchange potential 154 185
Exchange-correlation free-energy functional 202
Exchange-correlation functional (energy), average density approximation 191 194
Exchange-correlation functional (energy), for uniform electron gas 275
Exchange-correlation functional (energy), formula in terms of exchange-correlation hole 186—194
Exchange-correlation functional (energy), in density-functional theory 52 144
Exchange-correlation functional (energy), in spin-density functional theory 173
Exchange-correlation functional (energy), Langreth — Mehl approximation 196—197
Exchange-correlation functional (energy), local density approximation for 153 190 196
Exchange-correlation functional (energy), modified weighted density approximation 193—194
Exchange-correlation functional (energy), need for improved approximations for 244
Exchange-correlation functional (energy), wave-vector analysis of 194—197
Exchange-correlation functional (energy), weighted density approximation 191—193 194
Exchange-correlation hole (charge) 34. See exchange-correlation energy functional
Exchange-correlation hole (charge), in Hartree — Fock theory 40
Exchange-correlation hole (charge), local density approximation for 190
Exchange-correlation hole (charge), spherical average 189
Exchange-correlation hole (charge), sum rule 34 189
Exchange-correlation hole (charge), weighted-density approximation for 191—194
Exchange-correlation potential 145
Exchange-correlation potential, local density approximation for 153
Exchange-correlation potential, self-interaction in 182
Excited states, conversion to ground state by apparatus 86
Excited states, density-functional theory for 204—208
Excited states, lowest state of given symmetry 205
Excited states, orthogonality difficulties with 6 204
External potential 3
Extra-ionic resonance energy 92 93
| Falicov, L.M. 102 292
Feibelman, P.J. 243 292
Fermi energy 48 211
Fermi function 202
Fermi level 102
Fermi — Amaldi correction 181 182
Fermi — Dirac distribution 48 202
Fermi, E. 47 105 181 292
Ferreira, L.G. 200 302
Ferromagnetic electron gas 177
Feynman path integral 159 204
Feynman, R.P. 17 44 45 161 259 260 292
Fieseler, H. 208 292
Finite-temperature dft 60—69
Finite-temperature dft, Kohn — Sham version 201—204
Finlan, J.M. 230 313
Fischer, C.F. 179 292
Fock space 26 46 202 259—264
Fois, E.S. 244 292
Fomin, S.V. 246 248 253 294
Force concept 281. See Hellman — Feynman theorem
Fraga relations 114 116
Fraga, S. 114 116 292
Freed, K.F. 187 292
Freeman, A.J. 179 221 290 293 315 316
Freeman, D.L. 243 293
Frishberg, C. 32 199 243 290 305
Fritsche, L. 208 293
Frontier orbital See HOMO and LUMO
Frontier-electron theory of chemical reactivity 101
Fu, C.L. 243 293
Fuentealba, P. 200 293
Fujiwara, Y. 160 200 293 308
Fukui function 88 99—101 168 236
Fukui function, role in HSAB principle 225—228
Fukui, K. 101 293
Functional 5 7 246—254
Functional derivative 15 88 246—250
Functional derivative, chain rule for 250
Functional derivative, inverse of 250—251
Functional, chain rule for differentiation 251
Functional, convex (concave) 257—258
Functional, derivative 15 88 246—248
Functional, differential 246
Functional, homogeneous 251—252
Functional, inverse of derivative 250—251
Functional, local 109 248.
Functional, necessary and sufficient conditions for minimum 253 257
Functional, necessary condition for extremal in 252—253
Functional, second-order derivative 249
Functional, Taylor (Volterra) expansion 249
Functional, universal 53
Fusco, M.A. 41 293
G&par, R. 155 183 293
Gadre, S.R. 116 124 126 127 166 167 244 287 293 308
Galvan, M. 94 95 293 294
Garrison, B.J. 221 296
Garrod, G. 41 293
Garst, J.F. 98 317
Gasteiger, J. 235 305
Gaussian model 118—123
Gaussian resummation 120 125
Gaydaenko, V.I. 220 293
Gazquez, J.L. 94 95 116 126 138 141 200 230 236 283 288 293 294 299
Geerlings, P. 235 315
Gelbart, W.M. 220 221 298
Geldart, D.J. W. 195 197 311
Gelfand, I.M. 246 248 253 294
Gell-Mann, M. 274 294
Ghazali, A. 204 294
Ghosh, S.K. 55 60 92 98 104 113 117 119 120 136 138 139 141 208 209 212 235 236 239 240 241 242 243 244 282 287 290 291 294 295 301 305 308 316
Giannozzi, P. 212 286
Gianturco, R.A. 220 295
Gibbs inequality 62 65 68 257
Gibbs, J.W. 44 46 257 295
Gilbert, T.L. 55 214 295
Girifalco, L.A. 138 191 285
Global property 88
Goddard, W.A., Ill 179 295
Goldberg, M. 243 305
Golden, S. 158 295
Goldstein, J.A. 117 243 295 302
Golka, E. 313
Gombas, P. 105 282 285
Goodgame, M.M. 179 295
Goodisman, J. 138 243 295
Gopinathan, M.S. 164 183 295 314
Gordon — Kim method 219—221
Gordon — Kim method, alternative ansatz 221
Gordon — Kim method, applied to rare-gas atoms 220
Gordon — Kim method, extensions 220—221
Gordon — Kim method, for ion-rare gas interactions 220
Gordon — Kim method, insensitivity to error 221
Gordon — Kim method, self-interaction correction in 221
Gordon, R.G. 117 138 157 219 220 221 289 295 300 302 309 315
Gordy, W. 93 230 295
Gradient correction or expansion, Hodges correction 132
Gradient correction or expansion, in Thomas — Fermi theory 127—132
Gradient correction or expansion, Weizsacker correction 127 175
Grammaticos, B. 128 132 295
grand canonical ensemble 45—46
Grand canonical ensemble, grand partition function in 46 67
Grand canonical ensemble, grand potential in 45
Grand canonical ensemble, zero-temperature limit 70—74 75—81
Grand potential (functional) 66
Grand potential (functional), differential of 89
Grand potential (functional), variational principle for 65 67 201
Green's function (propagator) 129 133 159 211
Green's function (propagator), physical meaning of 161
Green, S. 221 296
Grimaldi, F. 212 296
Grimaldi-Lecourt, A. 212 296
Gritsenko, O.V. 199 200 296
Groot, R.D. 243 296
Gross, E.K. U. 133 135 136 140 141 207 208 209 211 243 296 307 311 313
Grout, P.J. 136 285
Gruenebaum, J. 198 311
Gunnarsson, O. 60 86 157 173 178 179 182 186 190 191 192 193 197 205 275 296 297 299 312
Guse, M.P. 224 297
Gyftopoulos, E.P. 75 297
Hadjisawas, N. 149 207 297
HAM method, as semiempirical Kohn — Sham method 234
Handler, G.S. 104 158 297
Handy, N.C. 11 297
Hansen, J.P. 257 297
Haq, S. 138 297
Harbola, M.K. 191 311
Hardness (or absolute hardness) 81 88 95—98
Hardness (or absolute hardness), as energy charge for disproportionation reaction 96—97
Hardness (or absolute hardness), as measure of aromaticity 98
Hardness (or absolute hardness), in bond-charge model 232
Hardness (or absolute hardness), in HSAB principle 225—282
Hardness (or absolute hardness), kernel 103—104 225 228
Hardness (or absolute hardness), of bonds 233
Hardness (or absolute hardness), state and environmental dependence 98
Hardness (or absolute hardness), sum, as coordinate in structure-stability diagrams 235
Hardness (or absolute hardness), values for 276—279
Hardness, local 101—104
Hardness, local, in HSAB principle 225 228
Harriman, J.E. 55 149 215 297 316
Harris, J. 112 157 176 186 296 297 298
Harris, R.A. 158 163 220 221 298
Harrison, J.G. 183 298
Harrison, R.A. 183 298 310
Hartree method, orthogonalized 12 147 183
Hartree — Fock method or theory (HF) 7—13
Hartree — Fock method or theory (HF), canonical form 10
Hartree — Fock method or theory (HF), compared with Kohn — Sham method 147 148
Hartree — Fock method or theory (HF), Coulomb-exchange operator in 8
Hartree — Fock method or theory (HF), density-matrix formulation 35—40 213 248
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