244
Index
Dzyaloshinskii-Moriya interaction, see
anisotropic exchange
E
Easy axis magnetism, 43
Easy plane magnetism, 43
Effective Hamiltonian, 27, 28, 32, 70, 72, 73,
94, 101, 153, 166, 172, 181
Embedded cluster, 190
Embedding
ab initio model potential, 191
frozen density, 191
imethod of increments, 196
point charges, 191
polarization, 192
Exchange-correlation, 191
Exchange integral, 5, 31, 62, 63, 65, 77, 120,
162, 184
on-site, 161, 166, 168, 172, 185–187
two-center, 161, 185, 202
Exchange interaction, 164, 188, 191
Exchange pathways, 107
F
Ferrimagnetism, 80
Ferroelectricity, 212
Fock operator, 25
Four-component methods, 36
Four-spin cyclic exchange, see ring
exchange
G
Goodenough-Kanamori rules, 197, 211
Gram-Schmidt orthogonalization, 30, 155
Gtensor,48, 52, 56
H
Hartree-Fock, 21, 25, 137, 164
Hartree product, 1, 4
post HF, 122
restricted open–shell, 136
unrestricted, 135
Hay-Thibeault-Hoffmann (HTH), 64, 108,
110, 113, 144
Heisenberg Hamiltonian, 69, 71, 73, 76, 82,
89, 101, 120, 204, 206, 210
Helical spin order, 212
Hopping integral (t), 143, 145, 156, 166, 168,
175, 179, 202
Hund’s rule, 14, 65, 182, 198
I
Intermolecular interactions, 80
Intramolecular interactions, 80
Intruder states, 129
Ionic crystals, 190
Ionic determinant, 124, 143, 145, 149, 162,
164–166, 181
relaxation, 150
Ionic determinants, 64
Irreducible representation, 35, 37, 39, 61
Ising Hamiltonian, 74, 76, 193
Isotropic interactions, 69
J
Jahn-Teller distortion, 39, 199
K
Kahn-Briat, 66, 105, 107, 144
Kinetic exchange, 66, 147, 148, 150, 155,
157, 158, 165, 175
Koopmans’ theorem, 127
Kramers doublet, 43, 55
L
Ladder operators, 6, 8, 42, 205, 210
Landé pattern, 70, 89, 159, 164, 165
Ligand-to-metal charge transfer (LMCT),
148, 151
LS term, 35
M
Madelung potential, 190
Magnetic susceptibility, 44, 77
Magnetoresistance, 182
Many center interactions, see ring exchange
McConnell’s model, 110
Mermin-Wagner theorem, 85
Metal-to-ligand charge transfer (MLCT),
151
Metropolis algorithm, 85
Mixed valence systems, 177
Model Hamiltonian, 29, 41, 43, 52, 68, 74,
95, 100, 185, 188
Molecular crystals, 190
Molecular dynamics, 85
Molecular orbital diagram, 118, 119
Monte Carlo simulation, 82, 85
MR-CISD, 121
Multiconfigurational, 120
Multideterminantal, 120, 209
Index
Dzyaloshinskii-Moriya interaction, see
anisotropic exchange
E
Easy axis magnetism, 43
Easy plane magnetism, 43
Effective Hamiltonian, 27, 28, 32, 70, 72, 73,
94, 101, 153, 166, 172, 181
Embedded cluster, 190
Embedding
ab initio model potential, 191
frozen density, 191
imethod of increments, 196
point charges, 191
polarization, 192
Exchange-correlation, 191
Exchange integral, 5, 31, 62, 63, 65, 77, 120,
162, 184
on-site, 161, 166, 168, 172, 185–187
two-center, 161, 185, 202
Exchange interaction, 164, 188, 191
Exchange pathways, 107
F
Ferrimagnetism, 80
Ferroelectricity, 212
Fock operator, 25
Four-component methods, 36
Four-spin cyclic exchange, see ring
exchange
G
Goodenough-Kanamori rules, 197, 211
Gram-Schmidt orthogonalization, 30, 155
Gtensor,48, 52, 56
H
Hartree-Fock, 21, 25, 137, 164
Hartree product, 1, 4
post HF, 122
restricted open–shell, 136
unrestricted, 135
Hay-Thibeault-Hoffmann (HTH), 64, 108,
110, 113, 144
Heisenberg Hamiltonian, 69, 71, 73, 76, 82,
89, 101, 120, 204, 206, 210
Helical spin order, 212
Hopping integral (t), 143, 145, 156, 166, 168,
175, 179, 202
Hund’s rule, 14, 65, 182, 198
I
Intermolecular interactions, 80
Intramolecular interactions, 80
Intruder states, 129
Ionic crystals, 190
Ionic determinant, 124, 143, 145, 149, 162,
164–166, 181
relaxation, 150
Ionic determinants, 64
Irreducible representation, 35, 37, 39, 61
Ising Hamiltonian, 74, 76, 193
Isotropic interactions, 69
J
Jahn-Teller distortion, 39, 199
K
Kahn-Briat, 66, 105, 107, 144
Kinetic exchange, 66, 147, 148, 150, 155,
157, 158, 165, 175
Koopmans’ theorem, 127
Kramers doublet, 43, 55
L
Ladder operators, 6, 8, 42, 205, 210
Landé pattern, 70, 89, 159, 164, 165
Ligand-to-metal charge transfer (LMCT),
148, 151
LS term, 35
M
Madelung potential, 190
Magnetic susceptibility, 44, 77
Magnetoresistance, 182
Many center interactions, see ring exchange
McConnell’s model, 110
Mermin-Wagner theorem, 85
Metal-to-ligand charge transfer (MLCT),
151
Metropolis algorithm, 85
Mixed valence systems, 177
Model Hamiltonian, 29, 41, 43, 52, 68, 74,
95, 100, 185, 188
Molecular crystals, 190
Molecular dynamics, 85
Molecular orbital diagram, 118, 119
Monte Carlo simulation, 82, 85
MR-CISD, 121
Multiconfigurational, 120
Multideterminantal, 120, 209