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| Hess B.A. — Relativistic Effects in Heavy-Element Chemistry and Physics |
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| Предметный указатель |
Above-threshold ionization 6
Actinide compounds 157
Adsorption on surfaces 158
AIMP 108
AIMP, CG 109
AIMP, WB 109
AMFI 104
AMR 202 204
Anisotropy ratios 204
Anomalous magnetoresistance 202
ARCA 225
Aurophilicity 255
Automatic Rapid Chemistry Apparatus (ARCA) 225
Auxiliary spinors 132
Balian — Werthamer matrices 171 172
Band structure, antiferromagnetic FeO 151
Band structure, calculations 164 175
Basis expansion 66 68
Basis expansion, B-splines 53 68 70
Basis expansion, Cartesian Gaussians 75
Basis expansion, Gauss-type functions 69 75
Basis expansion, Slater-type functions 69 74 76
Basis expansion, universal Gaussian basis sets 70
Bloch spectral function 181
Bloch theorem, generalized 192
Bogoliubov — de Gennes equations 169
Bohr magneton 55
Bohr — Weisskopf 57
Bom — Oppenheimer approximation 36 63
Bound-state QED 39
Breit approximation 53 54
Breit interaction 64 68 69 78 81 96 128 137 168
Breit interaction, Gaunt term 64 81
Breit interaction, matrix elements 35
Breit interaction, operator 62 65
Breit interaction, retardation term 64
Breit — Pauli Hamiltonian 93
CCRC 115
CDFT 166
Central-field approximation 67 68
Chandrasekhar operator 36
Chang — Pelissier — Durand Hamiltonian 93
Charge conjugation 125
Chemical shift 104 122
Chromatography 219
CI 65 67 74 76
CI, direct 77
CI, full 69
CI, large scale 68 69
Clamped-nuclei approximation 63 64 67
Classical electrodynamics 10
Closure approximation 136
Clusters, mercury 119
CNRC 115
Coherent potential approximation 179
Cohesive properties, aluminium 150
Cohesive properties; 5d metals 146 147
Colle — Salvetti functional 139
Component, large 64 66
Component, small 64 66 79
Continuum dissolution 66 69 70
Cooper pair 172 174
Core polarization potentials 106 115
Core, choice of the 116
Core, polarization potentials 106 115
Correlation energy functional, relativistic 138 142
Correlation energy, atomic 139
Correlation energy, functional 134 145
Correlation energy, functional, relativistic, second order 139
Correlation energy, functional, second order 141
Correlation, dynamical 69
Correlation, nondynamical 69
Correlation, potential 141
Coulomb gauge 129
Coulomb states 5
Counterterms 126 127
Coupled-channel equations 18
Coupled-cluster 65 67 69 70 76 77 102
Cowan — Griffin 108 109
CPA 179
CPD 93
Cpp 106
Current density functional theory 166
Cusp of relativistic wave function 154
DBdG equations 173
Degussa process 252
Density functional theory 123
Density functional theory, relativistic, density-only form 129
Density functional theory, relativistic, four-current form 127
Density functional theory, relativistic, magnetization-dependent form 130 131
Density functional theory, relativistic, spin-dependent form 131 143
Density, magnetization 130
Density, scalar 130
DFT-IGLO 104
diamagnetic susceptibility 198
Dirac equation 61 62 91
Dirac equation, time-dependent 2
Dirac Hamiltonian 66
Dirac matrices 91
Dirac sea 17 35
Dirac — Bogoliubov — de Gennes equations 173
Dirac — Coulomb 113
Dirac — Coulomb — Breit 113
Dirac — Coulomb — Breit Hamiltonian 92 96
Dirac — Coulomb — Breit operator 127
Dirac — Fock 34
Dirac — Slater discrete-variational method 220
Discrete variational method 152
Dispersion forces 140
DKH 95
Douglas — Kroll transformation 94
Douglas — Kroll — Hess 110 113
Douglas — Kroll — Hess method 86
Douglas — Kroll — Hess operator 95
DS-DVM 220 232
ECP 99 106
ECP, large-core 116
ECP, scalar relativistic 118
ECP, small-core 116
Effective core potential 81 99
Effective core potentials 106
Effective Hamiltonian, valence-only 107
Effective-potential approximation 51
Electrodynamics, classical 10
Electrodynamics, quantum 1
Electron correlation 4 65
Electron paramagnetic resonance 122
Electron-atom scattering 70 73
Electron-positron pair creation 15
Electron-positron pair production 27
Electron-positron virtual pair 125
Elimination of the small component 92
Energy gradient 156
Energy, ponderomotive 2 4
Energy-momentum tensor 33
Equation of motion 3
Equivalence restriction 67
Ethene complexes 251
Exact exchange 137 149 152
EXAFS 207
EXAFS, magnetic 208
Exchange energy functional 133 144
Exchange energy functional, relativistic 142
Exchange-correlation, relativistic energy functional 132 135
Exchange-correlation, relativistic functionals 98
Exchange-correlation, relativistic potential 133
Existence theorem of RDFT 126 127
Extended X-ray absorption fine structure 207
Fano effect 211
Fermi contact interaction 104
| Fermi distribution 50
Fermi surface 35
Feynman diagrams 29 42 43 48
Feynman gauge 128
Finite-difference method 6
Finite-element method 20 78
Finite-nucleus model 69
Floquet states 5
Foldy-Wouthuysen transformation 93
FORA 94
Four-current 126
Free-photon propagator 33
Fullerenes 155
Furry picture 40
g tensors 105
g-factor 28 60
Gauge dependence 127 129
Gauge invariance 129
Gauge invariance of exchange energy 134
Gell — Mann — Low — Sucher formula 41
Generalized gradient approximation 138 139 144 146 151
Generalized gradient approximation, relativistic form 144 145
Geometry optimization 155
Giant magnetoresistance 206
GMR 206
Gold compounds 248 254
Gold fluoride 245
Gold maximum 90
Gold-sulphur interaction 256
Gordon decomposition 130
Ground-state energy functional 132
Ground-state energy functional, four-current form 126
Ground-state energy, atomic 137
Hall resistivities 202
Hamilton-Jacobi equations 11
Hamiltonian in quantum field theory 125
Hamiltonian, Dirac — Coulomb 127
Hankel functions 177
Hartree energy, covariant 132
Hartree potential 154
Hartree product 64
Helium dimer 140
Hexafluorobenzene 249
High-harmonic generation 5
Highly charged ions 28
Homogeneous electron gas, relativistic 129 142
Hydrogen cyanide 252
Hypercoordination 254
Hyperfine splitting 28 32 57
Hyperfine stracture 28 30 55 57—60 73
Implicit density functional 136
Interconfigurational energies 151
Ion chemistry 245
Ionization potential, atomic 144
Ions, highly charged 28
Jellium model 103
Kinematical effects 89
Kinetic balance 66 68 74 75 79 81
Kinetic balance, approximate 70 75
Kinetic balance, exact 66
Kinetic balance, hierarchy 66
KKR formalism 180
KKR formalism, spin-polarized relativistic 178
KKR matrix 178
KKR theory 176
Knight shift 197 200
Kohn — Sham equations, relativistic 221
Kohn — Sham equations, relativistic, density-only form 134 152
Kohn — Sham equations, relativistic, four-current form 133
Kohn — Sham equations, relativistic, magnetization-dependent form 134
Kohn — Sham equations, relativistic, spin-dependent form 135
Kohn — Sham kinetic energy 132
Kohn — Sham perturbation theory 133 138
Kohn — Sham response function 136
Kohn — Sham single-particle energies 133
Kramers symmetry 118
Krieger — Li — Iafrate approximation 151
Krieger — Li — Iafrate approximation, relativistic 136 138
L spinors 67
Lamb shift 28 57
Lanthanide and actinide contraction 84
Laser fields, superintense 4
Laser-electron interaction 10
LCGTO-DF 102
LCGTO-FF 98
LDOS 188
LEED 211
Lepton, pair production 15
Lepton-antilepton pair production 2
Lifetimes 71
Ligand design 256
Limit, ultrarelativistic 23
Linear combination of atomic orbitals 153
Linear response 196
Local density approximation 138 139 142 151
Local density approximation, relativistic 142
Local density of states 188
Magnetic circular dichroism 213
Magnetic circular dichroism in X-ray absorption 207
Magnetic circular X-ray dichroism 207
Magnetic dichroism 211
Magnetic solids 163
Magnetic susceptibility, diamagnetic, Landau 198
Magnetic susceptibility, diamagnetic, Langevin 198
Magnetic susceptibility, paramagnetic. Van Vleck 198
Magnetic susceptibility, static 197
Magnetism, molecular 104
Magneto-optical Kerr effect 206 207
Magnetocrystalline 190
Magnetocrystalline anisotropy 168 190
Magnetoresistance anisotropy, spontaneous 202
Magnetoresistance, giant 206
Many-electron Hamiltonian 64
MAPW method 88
MASW 193
MBPT 70
mcd 213
MCSCF 65 66 68 69 77 81
MCXD 207
Metal, clusters 103 119
Metal, complexes 103
Metallophilicity 255
Methane activation 247 253
MEXAFS 208
Mini-max principle 66
Model potential 108
Model potentials 106
Model potentials, ab initio 108
Modified augmented spherical wave method 193
MOKE 206 207
Molecular magnetism 104
Molecular structures 245
Moller — Plesset perturbation theory 69 77
Molybdenum oxide 247
MP 106
MRD-CI 100
Multiple scattering theory, spin-polarized relativistic version 176
Multiple-scattering formalism 175
Muon, pair production 27
Negative continuum 129
Negative ions 140
NMR 86 87 104
NMR, parameters 122
NMR, shielding constants 104
No-pair approximation 127—129 132 133 139 152
Noncollinear spin structures 191
Noncollinearity 131 135
Nonlinear core corrections 148
Nonrelativistic limit 80
Nuclear magnetic resonance 122
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