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| Parr R., Yang W. — Density-functional theory of atoms and molecules |
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| Предметный указатель |
Multicomponent systems, dft for non-Born — Oppenheimer molecules 217
Multicomponent systems, dft for problem of universality with 216
Murphy, D.R. 95 117 128 132 136 138 140 233 306 310 313 315
N-representability 40—44
N-representability, first-order density matrix 32 43
N-representability, of electron density 54—56
N-representability, Pauli necessary conditions for 41
N-representability, second-order density matrix 31
Nagata, C. 101 293
Nagy, A. 183 293
Nakatsuji, H. 32 306
Nalewajski, R.F. 90 104 217 225 226 228 233 243 244 288 304 306
Natural geminals 29
Natural spin orbitals 29
Natural spin orbitals, differential equation for 214
Natural spin orbitals, in density-matrix-functional theory 214
Natural spin orbitals, occupation numbers of 29 43 143 163—164
Nee, T.-S. 12 302
Nguyen-Dong, T.T. 222 286
Nieminen, R.M. 243 310
Nikulin, V.K. 220 293 306
Noninteracting system, see Kohn — Sham noninteracting reference system compared with Hartree and Hartree — Fock concepts 147
Nordholm, S. 140 185 244 290 299 307
Norman, M.R. 243 309
Norskov, J. K 243 307
Nozieres, P. 274 307
Nucleophilic reagent 101
Nusair, M. 154 178 199 275 315
Nyden, M.R. 11 60 140 307
O'Connell, R.F. 265 267 270 298
O'Leary, B. 97 289
Occupation numbers, nonintegral 163—168
Ohnishi, S. 243 315
Oliveira, L.N. 207 208 243 296 307
Oliver, G.L. 176 307
Operator, adjoint 22
Operator, annihilation and creation 41 259
Operator, electron-electron repulsion 263
Operator, electron-nucleus attraction 4
Operator, field 41 261
Operator, Hamiltonian 3 169
Operator, Hermitian or self-adjoint 5 22 26
Operator, idempotent 22
Operator, identity 22
Operator, in second-quantized Hamiltonian 27 202
Operator, kinetic energy 4 263
Operator, local 23
Operator, magnetization density 170
Operator, matrix representation 23
Operator, nonlocal 23
Operator, number 42 264
Operator, occupation number 42 264
Operator, one-electron 27 30 33 261—262 263
Operator, positive semidefinite 26
Operator, projection 22
Operator, representation in phase space of 266—269
Operator, Sturm — Liouville 11
Operator, trace 25
Operator, two-electron 27 31 33 262—263 264
Orbital energies, Hartree — Fock 8 116
Orbital energies, Kohn — Sham 145 146 147 149 165
Orbital, spatial and spin 7
Orsky, A.R. 276 307
Ortenburger, I.B. 140 298
Ortiz, E. 95 233 293 294
Osborn, T.A. 160 293
Ossicini, S. 200 307
Ostlund, N.S. 3 10 12 13 14 20 314
Ou-Yang, H. 244 302
Overhauser, A.W. 197 315
Pack, R.T. 220 289
Painter, G.S. 205 239 285 301
Pair correlation function 34 191.
Pair correlation function, sum rule for 34
Palke, W.E. 74 222 224 307 308
Panat, P.V. 204 299
Pant, M.M. 170 307
Paramagnetic electron gas 177
Pariser, R. 97 307
Parker, G.W. 113 307
Parrinello, M. 244 288 292
Pasternak, A. 230 235 308
Pathak, R.K. 126 207 308
Pauling, L. 91 92 308
Pavlidou, C.M. E. 185 199 313
Payne, M.C. 244 308
Payne, P.W. 200 308
Pearson E.W. 138 309
Pearson, R.G. 81 95 98 225 227 276 277 278 279 280 308 309
Pederson, M.R. 183 309
Pedroza, A.C. 152 153 194 200 285 309 315
Percus, J.K. 31 41 58 67 149 293 301 309
Perdew, J.P. 56 70 75 76 77 86 133 140 141 148 149 151 152 164 166 172 176 181 182 183 186 189 195 196 197 198 199 203 205 216 224 237 238 243 301 302 303 307 309 310 311
Pereira, J.R. 200 302
Perrot, F. 204 310
Perturbation theory, first-order 15 87
Petkov, I.Z. 243 244 300 301 310
Peukert, V. 208 310
Phase-space distribution function 239—243 265—270
Phase-space distribution function, Compton profiles from 241—242
Phase-space distribution function, determination by constrained entropy maximation (information theory) 239—241
Phase-space distribution function, exchange energy from 242
Phillips, P. 72 310
Photoabsorption cross section 212
Pines, D. 157 274 307 310
plasma 204
Plindov, G.I. 138 310
Plumer, M.L. 140 310
Pogrebnya, S.K. 138 310
Poisson equation 111
Polarizability, as measure of softness 98 225
Polarizability, static and dynamic 209 212
Politzer, P. 14 17 95 98 115 230 233 234 310 316
Positive ions, in TF and TFD models 113
Pratt, L.R. 158 163 298 310
Pressure, local 240—241
Preuss, H. 185 197 312 313
Pritchard, H.O. 93 310
Promotion energy 222—224
Protonic counterpart of electronegativity 217
Providencia, J. da 282 291
Pucci, R. 168 317
Pugh, D. 221 303
Puska, M.J. 243 310
Pyper, N.C. 221 316
Quentin, P. 118 305
Radical reagent 101
Radicals, electronegatives and hardnesses of 279
Radzio (Radzio-Andzelm), E. 221 300 311
Rae, A.I. M. 220 221 311
Rajagopal, A.K. 164 168 204 208 209 243 284 299 307 311 316
Ramana, M.V. 243 311
Random phase approximation 196 275
Rasolt, M. 136 195 197 243 311 315
Ray, N.K. 93 95 230 231 232 236 294 311
Reactivity, frontier-electron theory of 101 168
Reactivity, measured by chemical potential response 101
Ree, F.H. 220 311
Reed, M. 254 311
Relativistic effects 173 243
Rieder, G.R. 117 295
Ripka, G. 25 71 203 259 263 287
Robles, J. 126 139 141 241 288 294 311
Roetti, E. 126 134 137 289
Rooney, R. 183 311
Roothaan, C.C. J. 7 8 10 311
Ross, I.G. 13 308
Rothstein, S.M. 221 288
Rowlinson, J.S. 67 217 311
Ruedenberg, K. 11 116 229 288 291 311
| Runge, E. 209 217 290 311
Rupnik, K. 241 242 308
Ruskai, M.B. 54 288
Rychlewski, J. 224 311
Saam, W.F. 66 291
Sahni, V. 133 140 191 197 198 216 239 243 244 290 303 305 311 312
Salahub, D.R. 284
Salem, L. 97 304
Salvetti, O. 199 289
Samuels, L. 93 230 231 232 311
San-Fabian, E. 200 312
Sanderson Principle of Electronegativity Equalization 90
Sanderson Principle of Electronegativity Equalization, geometric mean equalization priciple 92
Sanderson, R.T. 90 93 235 312
Santhanam, P. 199 289
Satoko, C. 180 300
Savin, A. 197 199 200 293 312
Scaling in Gordon-Kim method 220
Scaling inequalities 238—239
Scaling of electron density 109 237
Scaling of electronic and nuclear coordinates 18
Scaling of electronic coordinates only 18 237
Scaling of Hohenberg — Kohn ![$E_x[\rho]$](/math_tex/59925d363044a7ff942439a18cef158b82.gif) and ![$E_c[\rho]$](/math_tex/3fc3dbab43fa326d2cda742ae2b8b0f582.gif) 238—239
Scaling of Hohenberg — Kohn ![$F[\rho]$](/math_tex/744b1d8b382fb0f3bd65bfe228255ec982.gif) 238
Scaling of Hohenberg — Kohn ![$T_s[\rho]$](/math_tex/12ae745a581c63fb87b9073d64b4448882.gif) 238
Scaling of nuclear charges 17
Scaling relations in density-functional theory 237—239
Scaling transformations 244
Scaling, derivation of TFD model using 109—110
Scaling, time-dependent 27
Schaefer, H.F., Ill 12 13 312
Schluter, M. 86 198 199 284 301 312
Schonhammer, K. 60 86 297 312
Schroedinger equation 3
Schwarz, K. 155 312
Schwinger, J. 117 140 243 291 292
Scully, M.O. 265 267 270 298
Sears, S.B. 138 139 285 312
Second quantization for feanions 27 202 259—264
Segal, G.A. 13 97 312
Self-interaction correction (SIC) 180—183
Self-interaction correction (SIC), exchange only version 182
Self-interaction correction (SIC), in Hartree — Fock — Kohn — Sham method 185
Self-interaction correction (SIC), in modified Kohn — Sham equations 182
Selloni, A. 244 292
Semiconductor, hardness of 96
Semiconductor, hardness of, metal-insulator transition 204
Semiempirical density-functional theory 234—236
Semiempirical density-functional theory, different levels of modelling 235—236
Sen, K.D. 277 284 306 315
Senatore, G. 212 312
Sensitivity coefficient 253
Settle, F, A., Jr. 236 287
Shadwick, W.F. 185 198 314
Sham, L.J. 86 140 141 142 144 154 156 164 178 180 183 197 198 199 201 284 300 301 312 314
Shankar, S. 92 235 236 305 312
Shape factor 85
Sharma, B.S. 126 200 308 312
Shen, Y.-T. 86 312
Shih, C.C. 117 136 140 313
Shingu, H. 101 293
Sichel, J.M. 93 286
Sida, D.W. 220 305
Sierraalta, A. 214 304
Silverstone, H.J. 11 197
Simon, B. 114 116 254 303 311
Simons, G. 230 231 287 313
Sinanoghi, O. 14 313
Singer, S.J. 217 288
Slater determinant or single determinant 7
Slater, J.C. 34 154 155 156 164 166 178 284 313
Smith, V, H., Jr. 14 31 244 282 292 313
Smithline, S.J. 217 291
Softness (global) 95
Softness (global), in HSAB principle 225—228
Softness (global), measure of polarizability 98
Softness, kernel 103—104 225
Softness, local 101—104
Softness, local, as fluctuation in grand ensemble 102
Softness, local, as local density of states at Fermi level 102
Softness, local, in HSAB principle 225 228
Somorjai, G.A. 102 292
Soven, P. 210 211 212 302 317
Spackman, M.A. 221 313
Spectroscopic constants 179
Spin density 35 169
Spin polarization 35
Spin-density (spin-polarized) functional theory 157 169—174
Spin-density (spin-polarized) functional theory, advantages of 173—174
Spin-orbit coupling 173
Spruch, L. 116 288
Srebrenik, G. 14 316
Stability conditions 244
Stanton, R, E. 17 313
State, pure or mixed 25
State, pure or mixed, necessary and sufficient conditions for pure state 26
State, pure or mixed, stationary 27
stationary principle See variational principle
Statistical mechanics, basic principles 44—46
Stich, W. 133 135 136 313
Stillinger, F.H., Jr. 67 313
Stochastic mechanics 244
Stoddart, J.C. 170 313
Stoitsov, M.V. 243 244 300 301 310
Stoll, H. 185 197 199 200 293 312 313
Stott, M.J. 140 152 210 243 285 310 313 314
Stress tensor 241
Stroud, D. 66 291
Structure-stability diagram 235
Subbaswamy, K.R. 212 312
Suhl, H. 283
Sum rule 34 40 189 191 192 194
Sumner, F.H. 93 310
Superconductivity 228 243
Surfaces 243 283
Surfaces, atoms adsorbed on 221
Sutcliffe, B.T. 3 35 305
Szabo, A. 3 10 12 13 14 20 314
Szasz, L. 239 314
Tachibana, A. 86 228 243 244 314
Tal, Y. 138 140 314
Talman, J.D. 185 198 314
Tarazona, P. 191 285
Teller nonbinding theorem, in Thomas — Fermi theory 50 114—115
Teller nonbinding theorem, nullification by Weizsacker correction 127 133
Teller, E. 50 314
Temperature in canonical ensemble 45 46
Temperature in grand canonical ensemble 45 46
Temperature, local 119 125 239 243
Testa, A. 212 286
Teter, M.P. 244 308
Thakkar, A.J. 126 200 308 312
Theophilou, A. 149 152 207 297 314
Thermodynamic transcription of density-functional theory 239—243. See phase-space distribution function
Thermodynamic transcription of density-functional theory, local pressure 240—241
Thomas — Fermi model (theory) (TF) 47 282 283.
Thomas — Fermi model (theory) (TF), assumptions of Thomas 47
Thomas — Fermi model (theory) (TF), at finite temperature 210
Thomas — Fermi model (theory) (TF), correction for inner shells 117 138
Thomas — Fermi model (theory) (TF), derivations 47—51 106—109
Thomas — Fermi model (theory) (TF), high Z limit for atoms 115
Thomas — Fermi model (theory) (TF), kinetic energy in 49 175 272
Thomas — Fermi model (theory) (TF), modified, to improve cusp behavior 113 117
Thomas — Fermi model (theory) (TF), nonergodic 244
Thomas — Fermi model (theory) (TF), self-interaction in 180
Thomas — Fermi model (theory) (TF), solution for neutral atoms 110—113
Thomas — Fermi model (theory) (TF), total energy for neutral atoms 112 113
Thomas — Fermi — Dirac theory (model) (TFD) 105 282
Thomas — Fermi — Dirac theory (model) (TFD), alternative Gaussian model 118—123
Thomas — Fermi — Dirac theory (model) (TFD), derivations 106—109 109—110 118—123 239—243
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