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| Ïîèñê ïî óêàçàòåëÿì |
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| Dreizler R.M., Gross E.K.U. — Density Functional Theory: An Approach to the Quantum Many-Body Problem |
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| Ïðåäìåòíûé óêàçàòåëü |
 definition 150
 method 46
1/Z expansion 132ff 270
Airy function 92 94
Alpha parameter in theory 86 99 123 191
Anomalous density see “Density”
Asymptotic expansion 81 95
Atomic electron affinities see “Electron affinity”
Atomic groundstate energies see “Groundstate energy”
Atomic ionisation potentials see “Ionisation potential”
Auxiliary noninteracting system 44
Average-density approximation 189 230
Band gap 23 33 145ff
Band structure 271
BCS gap equation 74
BCS model 41 72
Bethe Goldstone equation 171
Bijectivity 5
Bloch density matrix see “Density matrix”
Bloch equation 90
Bogoliubov — de Gennes equations 72
Bogoliubov — Valatin transformation 70
Bond lengths, molecular see “Equilibrium separation”
Bonding energies, molecular 31 102 125 131 135 238ff
Born — Oppenheimer approximation 31
Boson systems 39 109
Bounds, for excited states 33
Bounds, for kinetic exchange-correlation contribution 48
Bounds, for potential terms 19
Bounds, lower, for kinetic energy 18 105 110
Bounds, lower, for Weizsacker term 112
Bounds, upper, for kinetic energy 19 105
Breit interaction 245 260 264
Brown — Ravenhall disease 246
canonical ensemble 48
Central field approximation 195
chemical potential 21 23 28 39 62 130 146 148
Classical turning point see “Turning point problem”
Clusters 244
Commutator expansion 80
Compressibility 169
Compressibility sum rule 167ff
Compressibility sum rule, self-consistency condition 168 170
Compton profile 38 123
Conduction band 145
Configuration interaction 241
Constrained search method 13ff 27 32 34 37 38 65 247
Convexity 14 22 125
Correlation diagram, diatomic 137
Correlation energy functional, average density approximation 189
Correlation energy functional, for homogeneous electron gas 164
Correlation energy functional, for homogeneous relativistic electron gas 261
Correlation energy functional, gradient expansion of 214ff
Correlation energy functional, in terms of correlation hole 188
Correlation energy functional, Langreth — Mehl approximation 225ff
Correlation energy functional, local density approximation for 176ff
Correlation energy functional, wave vector analysis of 196ff
Correlation energy functional, weighted-density approximation 190
Correlation energy functional,orrelation energy functional, local spin density approximation for 178ff
Correlation functions 151 173 274
Correlation hole 188
Coulomb hole see “Correlation hole”
Counter term technique 259
Coupled cluster expansion 171
Coupling constant integration 69 144 161 174 183ff 202 207 222
Current density see “Four-current density”
Cusp condition 108
Cut-off, momentum space 198 225
Cut-off, real space 119
Degenerate groundstates, density functional theory of 7ff 34 51ff
Density gradient expansion see “Gradient expansion”
Density matrix functional theory 36
Density matrix, ensemble 58
Density matrix, Hartree — Fock 89 117
Density matrix, Kohn — Sham 11 76 120
Density matrix, one-particle, Bloch 90ff
Density matrix, one-particle, Dirac 11 17 47 51 75 92 107 273
Density matrix, one-particle, in momentum space 37
Density matrix, one-particle, of harmonic oscillator problem 93
Density matrix, one-particle, relativistic 257ff
Density matrix, spin 26
Density matrix, statistical 11 14
Density matrix, two-particle 39 120 173 273
Density moments 238
Density, anomalous 40 70
Density, atomic groundstate 126
Density, change 105 152
Density, electron hole 42
Density, ensemble 11 35 50 58
Density, fluctuation 151
Density, grand canonical 28
Density, groundstate 5ff
Density, Hartree — Fock 95 103
Density, Kohn — Sham 45 95
Density, magnetic moment 25 88 267
Density, momentum 37 123
Density, square root of 62
Density, transition state 58
Density-density response function 152ff 155 274
Derivative discontinuity, of chemical potential 23
Derivative discontinuity, of exchange-correlation energy 145ff
Derivative discontinuity, of groundstate energy 23ff
Derivative discontinuity, of noninteracting kinetic energy 87 110 137
Derivative discontinuity, relation to band gap 145ff
Diagrammatic expansion 139ff 204ff 258ff
Diagrams, exchange 163
Diagrams, ladder 167 171 210
Diagrams, ring 164
Diamagnetism 25
Diatomic systems 125 130 239ff
Dielectric response function 155 167
Dirac density matrix see “Density matrix”
Dirac equation 245 252
Dirac — Fock method 245
Discontinuity see “Derivative discontinuity”
Dissociation energies, molecular see “Bonding energies”
Dyson eigenvalues 148
Dyson equation, for effective interaction 139 154
Dyson equation, for one-particle Green's function 33 139 142 148 208 258
Dyson equation, for polarisation insertion 157
Electron affinity 23 146 230 236
Electron removal energies 46 194
Electronegativity 238
Ensemble, density 11 35
Ensemble, energy 36 58 60
Ensemble, finite temperature 28
Ensemble, Rayleigh — Ritz principle for 34
Ensemble,grand canonical 28
entropy 28 121
Entropy maximisation 121
Equidensity orbitals see “Orbitals”
Equilibrium separation, molecular 239 270
Exchange energy functional, Dirac form see “Kohn — Sham form”
Exchange energy functional, for homogeneous electron gas 163
Exchange energy functional, for homogeneous relativistic electron gas 257 261
Exchange energy functional, for metal surface 101 198ff
Exchange energy functional, Gaussian formula 122
Exchange energy functional, gradient correction 84 98 205 225
Exchange energy functional, in Hartree — Fock limit 207
Exchange energy functional, in local density approximation 176ff
Exchange energy functional, in terms of exchange hole 117
Exchange energy functional, Kohn — Sham form 76ff 120
Exchange energy functional, phase-space approach to 120ff
Exchange energy functional, Rade approximants for 115
Exchange energy functional, scaling behaviour 67
Exchange energy functional, Slater from 61
Exchange energy functional, wave vector analysis of 198 228
Exchange energy, atomic 98ff
Exchange energy, surface 101ff
Exchange hole 117ff 123 192 195 261
| Exchange potential 67 86 145 188
Exchange-correlation energy functional, at finite temperatures 30
Exchange-correlation energy functional, for ensembles 59
Exchange-correlation energy functional, for superconducting systems 71
Exchange-correlation energy functional, gradient expansion of 202 214ff
Exchange-correlation energy functional, in terms of self-energy insertion 144
Exchange-correlation energy functional, Kohn — Sham form 45 48 54 185 202ff 222
Exchange-correlation energy functional, relativistic 250ff
Exchange-correlation hole 174 183 185 192
Exchange-correlation potential 45 51 53 60 63 68 86 144 181ff 187
Excitation energy 57 60
Excited states, density functional theory of 32 57
Fermi energy 56 83 99
Fermi energy, local 79
Fermi hole see “Exchange hole”
Fermi momentum 99 162
Fermi momentum, local 82
Fermi surface 73
Fermi surface, from Dyson equation 148
Fermi surface, from Kohn — Sham equation 148
Fermi — Amaldi correction 192
Ferromagnetic electron gas 172
Feynman propagator see “Green's function”
Fluctuation dissipation theorem 152 202
Foldy — Wouthuysen transformation 265
Four-current density 247 249ff 258
Four-point function 140ff 210ff 218
Four-potential 247
Fractional occupation of Kohn — Sham orbitals 43 54ff 193
Fractional particle number 20ff
Friedel oscillations 204
Functional differentiability 11 50
Furry's theorem 249
Ginzburg — Landau theory 39
Gordon decomposition of four-current operator 266
Gordon — Kim method 103 244
Gradient expansion, convergence of 95ff 222
Gradient expansion, for metal surfaces 95
Gradient expansion, in terms of wave vector decomposition 222
Gradient expansion, local convergence 103
Gradient expansion, local truncation 103
Gradient expansion, of exchange-correlation energy 175 199ff
Gradient expansion, of Green's function 79 85 260
Gradient expansion, of Kohn — Sham exchange energy 84 98 205ff
Gradient expansion, of noninteracting kinetic energy 30 83 95 204
Gradient expansion, of one-particle density matrix 78 91
Gradient expansion, of relativistic noninteracting kinetic energy 253ff
Gradient expansion, with local field correction 220
Grand canonical potential 28 41
Green's function, diagrammatic expansion of 139
Green's function, free-particle 139
Green's function, Hartee — Fock one-particle 164
Green's function, Kohn — Sham one-particle 143 222
Green's function, one-particle 33 139 151 205 208 274
Green's function, one-particle, relativistic 244 249ff 258 264
Green's function, two-particle 140 270
Groundstate energy functional, English — Hohenberg — Kohn functional 12
Groundstate energy functional, Hartree — Fock limit 32
Groundstate energy functional, Hohenberg — Kohn functional 6ff
Groundstate energy functional, Levy — Lieb functional 14
Groundstate energy functional, Lieb — Valone functional 14
Groundstate energy functional, Perdew — Parr — Levy — Balduz functional 20
Groundstate energy functional, total energy functional 6 10 13 26 36 125 173
Groundstate energy, in Kohn — Sham scheme 52 54 184
Groundstate energy, of atoms 131ff 230ff
Groundstate energy, of homogeneous electron gas 160 162ff
GW approximation 147
Hardness 24
Hartree — Fock approximation 31 46 95 110 123 133 144 163 176 186 194 207
Hartree — Fock plus correlation approach 195 229ff
Hartree — Fock systems approach 230 236
Hartree — Fock — Bogoliubov theory 72
Hartree — Fock — Slater approximation 57 64 86 191
Hellmann — Feynman theorem 68 161 184 230 239 244
High density limit 151
High density limit, of correlation energy 165
High density limit, of gradient correction to correlation energy 212 215 227
Hohenberg — Kohn theorem 184 223
Hohenberg — Kohn theorem, basic, nonrelativistic 4ff
Hohenberg — Kohn theorem, for degenerate groundstates 7ff
Hohenberg — Kohn theorem, for excited states 35ff
Hohenberg — Kohn theorem, for finite temperature systems 29ff
Hohenberg — Kohn theorem, for multicomponent systems 31
Hohenberg — Kohn theorem, for noninteracting systems 44
Hohenberg — Kohn theorem, for one-particle density matrix functional 37
Hohenberg — Kohn theorem, for relativistic systems 246ff
Hohenberg — Kohn theorem, for spinpolarised systems 26ff
Hohenberg — Kohn theorem, for superconducting systems 42ff
Hohenberg — Kohn theorem, in Hartree — Fock limit 31ff
Hohenberg — Kohn theorem, in momentum space 38
Hohenberg — Kohn — Mermin theory see “Hohenberg — Kohn theorem for finite temperature”
Homogeneity of functional 109
Homogeneous electron gas 99 105 150ff
Homogeneous relativistic electron gas 261ff
Hubbard model 147 149
Hypernetted chain approximation 171
Idempotency 47 114 118
Impurity problem 30
insulators 23 145 149
Interatomic potential 103
Irreducible polarisation insertion see “Polarisation insertion”
Irreducible self-energy see “Self-energy”
Irreducible vertex function see “Vertex function”
Janak theorem 56
Jellium model see “Homogeneous electron gas”
Kinetic energy functional, atomic 96ff
Kinetic energy functional, convergence of gradient expansion 95ff
Kinetic energy functional, exchange-correlation contribution 68 185
Kinetic energy functional, extensions of noninteracting 49ff
Kinetic energy functional, gradient correction see “Kinetic energy functional Kirzhnits
Kinetic energy functional, gradient corrections at finite temperature 30 84
Kinetic energy functional, Hartree — Fock limit 109
Kinetic energy functional, Kirzhnits term 84ff 94 105ff 204
Kinetic energy functional, local behaviour of gradient corrections 85 95ff 107
Kinetic energy functional, local phase space form 120ff
Kinetic energy functional, noninteracting 17 44 45 49 64 76ff 85 91 110 173
Kinetic energy functional, noninteracting for ensembles 59
Kinetic energy functional, noninteracting Pade approximants 113
Kinetic energy functional, nonintracting higher order gradient corrections 83
Kinetic energy functional, on lattice 12
Kinetic energy functional, relativistic 254ff 269
Kinetic energy functional, scaling behaviour 65ff
Kinetic energy functional, surface 100
Kinetic energy functional, Thomas — Fermi term 19 85 94 106 110 162 176
Kinetic energy functional, Weizsacker 17 64 84 94 105ff
Kinetic equation approach 170
Kirzhnits method 79ff 251ff
Kohn — Sham band gap 145ff
Kohn — Sham equations, for ensembles 58ff
Kohn — Sham equations, for excited states 58ff
Kohn — Sham equations, for nondegenerate groundstates 45ff 143
Kohn — Sham equations, for relativistic systems 248ff 271
Kohn — Sham equations, for spin-polarised systems 52ff
Kohn — Sham equations, for superconductors 70ff
Kohn — Sham equations, orbital-free representation of 77
Kohn — Sham equations, self interaction corrected 193ff
Kohn — Sham Green's function see “Green's function”
Kohn — Sham orbital energies 46 194ff 236ff
Kohn — Sham potential 46 62 156 194
Koopmans' theorem 194
Lamb shift 230
Langreth — Mehl functional 225ff
Laplace transform, inverse 77 80
Latter correction 192
Legendre transform functional 14 31
Lindhard function 106 156 202
Linear response theory 87 152ff 199 223
Liquids 131
Local density approximation 174 176ff 230 234 239 276
Local density approximation, relativistic 264ff
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