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Parr R., Yang W. — Density-functional theory of atoms and molecules

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Название: Density-functional theory of atoms and molecules

Авторы: Parr R., Yang W.

Аннотация:

This book is a rigorous, unified account of the fundamental principles of the density-functional theory of the electronic structure of matter and its applications to atoms and molecules. Containing a detailed discussion of the chemical potential and its derivatives, it provides an understanding of the concepts of electronegativity, hardness and softness, and chemical reactivity. Both the Hohenberg-Kohn-Sham and the Levy-Lieb derivations of the basic theorems are presented, and extensive references to the literature are included. Two introductory chapters and several appendices provide all the background material necessary beyond a knowledge of elementary quantum theory. The book is intended for physicists, chemists, and advanced students in chemistry.

Язык:

Рубрика: Физика/Квантовая механика/

Статус предметного указателя: Готов указатель с номерами страниц

ed2k: ed2k stats

Год издания: 1989

Количество страниц: 333

Добавлена в каталог: 25.09.2005

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Предметный указатель

Hartree — Fock method or theory (HF), differential equation      8
Hartree — Fock method or theory (HF), energies for neutral atoms      113
Hartree — Fock method or theory (HF), exchange operator as nonlocal operator      23 38
Hartree — Fock method or theory (HF), Fock operator      8
Hartree — Fock method or theory (HF), invariance to unitary transformation      9
Hartree — Fock method or theory (HF), noninteracting reference system in      149
Hartree — Fock method or theory (HF), operator formulation      38
Hartree — Fock method or theory (HF), restricted (RHF)      9 148
Hartree — Fock method or theory (HF), self consistency in      9
Hartree — Fock method or theory (HF), self-interaction in      180
Hartree — Fock method or theory (HF), unrestricted open-shell (UHF)      12
Hartree — Fock orbitals      7 9
Hartree — Fock orbitals, canonical      10
Hartree — Fock orbitals, circulant      11
Hartree — Fock orbitals, localized      11
Hartree — Fock orbitals, unitary transformation of      10
Hartree — Fock Slater method      See $\X\alpha$ method
Hartree — Fock — Kohn — Sham method (HFKS)      183—186 245
Hatsopoulos, G.N.      75 297
Haufe, A.      208 292
Haymet, A.D. J.      217 291 298
Heaton, R.A.      183 298 309
Heaviside step function      128
Hedin, L.      170 177 178 274 298 315
Heller, D.F.      220 221 298
Hellmann — Feynman theorem      16 112 115 188 221
Helmholtz free energy functional      62—63
Helmholtz free energy functional, for non-interacting reference system      201
Helmholtz free energy functional, variational principle for      63
Henderson, G.      136 244 298 315
Herman, F.      140 298
Herring, C.      138 298
Hibbs, A.R.      161 292
Hilbert space      20 46 259
Hilbert, D.      246 252 254 290
Hillery, M.      265 267 270 298
Hinze, J.      93 298
Hodges, C.H.      128 132 298
Hoffman, G.G.      158 163 298 310
Hohenberg — Kohn theorems      51—53
Hohenberg — Kohn theorems, first theorem, proof by constrained search      57
Hohenberg — Kohn theorems, first theorem, proof by contradiction      51—52
Hohenberg — Kohn theorems, first theorem, restatement as a mapping      53
Hohenberg — Kohn theorems, second theroem      52 54
Hohenberg, P.      50 51 52 54 299
Holzman, M.A.      117 285
Holzwarth, N.A. W.      179 287
HOMO and LUMO      99—101 166 167
Homogeneity of functionals      251—252
Homogeneity of kinetic energy operator      18
Homogeneity of potential energy operator      18
Homogeneity of TFD energy components      109
Homogeneous electron gas      See uniform electron gas
Hong, S.H.      183 314
HSAB principle      98 224—228
HSAB principle, covalent effects in      227
HSAB principle, hard likes hard      225
HSAB principle, polarization and electrostatic effects in      227
HSAB principle, soft likes soft      225
Hu, C.D.      197 299
Hubbard model      97
Hubbard, J.      97 299
Hugon, P.L.      204 294
Huheey, J.E.      98 225 235 299
Hunter G.      243 299
Hurley, A.C.      14 16 292 299
Hydrodynamical formulation of dft      244 282
Iczkowski, R.P.      93 299
Idempotency      22 26 36—37 42
Information theory      138. See phase-space distribution function
Inner product      20
Insulator, hardness of      96
Integral formulation of dft      157—163
Integral, Coulomb      7
Integral, electron-electron repulsion      13
Integral, electron-nucleus attraction      13
Integral, exchange      7
Integral, overlap      13
Interatomic forces      219—221. See Gordon — Kim method
Intrinsic framework electronegativity      235
Ionization energy or potential      10 72 166 178 224 243 276
Jaffe, H.H.      93 298
Janak theorem      149 165 173
Janak, J. R      164 272 275 299 306
Jellium      271
Jennings, B.K.      128 265 286 299
Jensen's inequality      62 256 257 258
Joannopoulos, J.D.      244 308
Johnson, K.H.      156 278 299
Jones, R.O.      112 157 176 182 186 193 282 296 298 299
Jonson, M.      180 191 192 193 296
Jorgensen, C.K.      284 306
Kalos, M.H.      163 299
Kanhere, D.G.      204 299
Karplus, M.      156 289
Katriel, J.      207 299
Keller, J.      200 283 299
Kemister, G.      119 185 242 299
Kestner, N.R.      179 291
Kim, Y.S.      117 157 219 220 295 300 302
Kinetic energy density, local      119 136 138 239
Kinetic energy functional in Gordon — Kim method      219
Kinetic energy functional, gradient corrections      132 136—140 175
Kinetic energy functional, Kohn — Sham      143 144 149—152 162 164
Kinetic energy functional, spin-density-functional theory      172
Kinetic energy functional, TF or TFD theory      49 108 132 175 247 252 272
Kinetic energy functional, universal      58 63
Kinetic energy functional, Weizsacker term in      127 247 252
Kinetic energy, in terms of natural orbitals      143
Kirzhnits, D.A.      128 300
Kitaura, K.      180 300
Kleinman, L.      86 179 300 302 312
Klopman, G.      93 98 300
Kohl, H.      210 300
Kohn — Sham effective potential      145
Kohn — Sham effective potential, exact      199
Kohn — Sham effective potential, exchange-only      198
Kohn — Sham effective potential, finite temperature      203
Kohn — Sham effective potential, in HFKS method      184
Kohn — Sham effective potential, spin-dependent      173
Kohn — Sham effective potential, time-dependent      209
Kohn — Sham equations      142—145
Kohn — Sham equations, canonical form      146 151
Kohn — Sham equations, compared with Hartree — Fock equations      147 149
Kohn — Sham equations, derivation      145—149 151 165
Kohn — Sham equations, finite-temperature extension      203—204
Kohn — Sham equations, for uniform electron gas      271
Kohn — Sham equations, local density approximation (LDA)      153 203
Kohn — Sham equations, self-consistent nature of      145 147
Kohn — Sham equations, semiempirical version of      234
Kohn — Sham equations, time-dependent extension      209
Kohn — Sham noninteracting reference system      141 148
Kohn — Sham noninteracting reference system, Hamiltonian for      143 144 202
Kohn — Sham noninteracting reference system, kinetic energy of      143 144 149—152 162 172 174—175 238
Kohn — Sham noninteracting reference system, statistical mechanics of      202
Kohn — Sham noninteracting reference system, v-representability problem with      144 148 187
Kohn — Sham orbitals      143—144
Kohn — Sham orbitals, for uniform electron gas      271
Kohn — Sham orbitals, polar form for time-dependent systems      209
Kohn — Sham spin-polarized (spin-density) theory      148 172—174 283
Kohn — Sham spin-polarized (spin-density) theory, local spin-density approximation for self-interaction correction to      182
Kohn, W.      50 51 52 54 141 142 144 154 165 173 183 201 207 208 211 243 296 299 300 301 305 307
Kohn-Sham theory (method)      142—168
Kohn-Sham theory (method), and chemical binding      218 234
Kohn-Sham theory (method), exactness in principle      147
Kohn-Sham theory (method), extension to nonintegral occupation numbers      163—168
Kohn-Sham theory (method), finite-temperature extension      201—204
Kohn-Sham theory (method), inclusion of spin      148 169—174
Kohn-Sham theory (method), intergal formulation      132 157—163 204
Kohn-Sham theory (method), orbital energies, physical meaning of      149

Kohn-Sham theory (method), time-dependent extension      208—210
Kohn-Sham theory (method), total energy formula in      147
Kolos, W.      221 300
Komorowski, L.      233 300
Koninski, M.      226 228 233 306
Koopmans theorem      10
Koopmans, T.      10 300
Kozlowski, P.M.      244 306
Krakauer, H.      243 316
Kress, J.D.      138 141 198 243 290 300
Krieger, J.B.      157 301
Kryachko, E.S.      243 244 284 301 310
Kutzler, F.W.      205 301
Lackrter, K.S.      275 301
Lagowski, J.B.      179 292
Lagrange undetermined multipliers      6 254—255
Lagrange undetermined multipliers in Hartree — Fock method      8 37
Lagrange undetermined multipliers in Kohn — Sham method      146 151
Lagrange undetermined multipliers in phase-space maximum-entropy approach      240
Lagrange undetermined multipliers in statistical mechanics      44 45
Lagrange undetermined multipliers in Thomas — Fermi theory      50
Lagrange undetermined multipliers in time-dependent dft      209
Landau, L.D.      111 301
Lang, N.D.      243 301 307
Langer, R.E.      140 301
Langreth, D.C.      195 196 197 198 199 283 299 301
Lannoo, M.      199 301
LaPlaca, S.J.      243 305
Laufer, P.M.      157 301
Lawley, K.P.      13 301
Lebowitz, J.L.      67 301
Lee, C.      98 101 118 120 121 122 123 136 138 199 243 289 301 302 316 317
Lee, S.      179 220 302
Leech, J.W.      230 308
Leite, J.R.      200 302
LeSar, R.      221 302
Lester, W.A., Jr.      221 296
Levine, I.N.      3 302
Levine, Z.H.      212 302
Levy constrained-search formulation of dft      56—60. See constrained search
Levy, M.      12 15 30 54 56 58 70 74 75 77 86 133 140 148 149 151 152 164
Levy, M. (cont.)      176 187 189 205 213 214 216 222 224 237 238 239 243 244 292 302 303 305 308 309 312
Li, L.      224 303
Li, T.      210 303
Lieb, E.H.      39 54 55 58 69 82 105 114 116 133 149 150 163 206 213 288 303
Lifshitz, E.M.I      11 301
Ligand-field splitting      220
Lin, C.C.      183 298 309
Linderberg, J.      75 303
Lindgren, I.      181 303
Lindholm, E.      234 303
Linear response function      16 88 90 104
Linear response function, for non-interacting ground state      211—212
Linear response function, spectral representation of      210
Linear response, theory of dynamic      210—212
Linear response, theory of dynamic, applications      210 212
Linear response, theory of dynamic, finite-temperature and non-linear extensions      212
Lloyd, J.      221 303
Local spin-density approximation (LSD)      174 175 176 178 181 275
Local spin-density approximation (LSD), assessment      180 245
Local spin-density approximation (LSD), illustrative calculations      178—179
Local-density approximation (LDA)      49 109 127 152—157 174 281 283.
Local-density approximation (LDA), early calculations using      156—157
Local-density approximation (LDA), for exchange-correlation energy      153 176 196
Local-density approximation (LDA), for local temperature      121
Local-density approximation (LDA), in finite-temperature KS theory      203
Local-density approximation (LDA), self-interaction in      180
Lohr, L.L.      217 304
Long-range behavior, electron density      11
Long-range behavior, Hartree — Fock orbitals      15
Long-range behavior, natural orbitals      30
Long-range behavior, TFDW density      133
Long-range behavior, Thomas — Fermi density      112 117
Long-range behavior, Thomas — Fermi — Weizsacker density      127
Longuet-Higgins, H.C.      97 304
Lowdin, P.-O.      18 28 29 32 35 36 303 304
lseng, T.J.      183 311 314
Ludena, E.V.      138 140 214 284 294 304
Lundqvist, B.I.      173 178 179 186 190 191 192 193 205 274 275 283 296 297 298
Lundqvist, S.      234 297 303 304
MacDonald, J.K. L.      205 207 304
Macke, W.      55 304
Macroscopic systems      66—69 217 239
Magnetic field, Hamiltonian in presence of      169
Mallion, R.B.      97 289
Malmstrom, G.      195 311
Malone, J.G.      91 304
Malzacher, P.      133 135 136 313
Manninen, M.      243 310
Manoli, S.      166 182 304
Maradudin, A.A.      274 288
Marc, G.      18 304
March, N.H.      47 95 104 105 136 140 170 243 281 283 284 285 288 297 304 305 313
Margrave, J.L.      93 299
Markus, G.E.      95 287
Marron, M.T.      11 297
Martin, R.M.      230 305
Mascardtf, R.      200
Maschke, K.      56 60 214 317
Massa, L.J.      243 289 305
Massey, H.S. W.      220 305
Maxwell relations      88 90
Maxwell-Boltzmann distribution law      240
McClendon, M.      244 305
McCoy, J.D.      217 288
McDonald, I.R.      257 297
McGinn, G.      239 314
McMillan, W.G.      18 304
McQuarrie, D.A.      44 49 203 305
McWeeny, R.      3 28 32 35 199 285 305
Mean-path approximation      132 160
Mearns, D.      211 305
Mehl, M.J.      196 198 199 301
Mermin, N.D.      46 66 83 207 285 305
Merzbacher, E.      3 305
Messiah, A.      20 305
Metal-insulator-transition      204
Metal-metal bonds      179
Methods, $X\alpha$       l54
Methods, $\Xi a$       l83
Methods, ab initio      13
Methods, HF      7
Methods, HFKS      183
Methods, Huckel      97
Methods, LDA      153
Methods, LSD      174
Methods, PPP, CNDO, INDO, MINDO      97
Methods, RHF      9
Methods, semiempirical      13 234
Methods, SIC      181
Methods, UHF      12
Meyer, J.      118 305
Miller, J.E.      112 298
Miller, T.M.      210 305
Moffitt, W.      97 222 305
Mohammed, A.-R.E.      197 305
Molecular solids      221
Molecules, electronegativities and hardnesses of      280
Momentum space      241
Momentum space, density      241 266
Momentum space, density-functional theory in      244
Morokuma, K.      180 300
Morrell, M.M.      15 29 305
Mortier, W.J.      92 225 236 305 315 316
Moruzzi, V.L.      272 275 306
Moscardo, F.      200 312
Mullay, J.      276 306
Mulliken, R.S.      74 93 98 306
Multicomponent systems, dft for      215—217
Multicomponent systems, dft for finite temperature extension      217

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