Quantum Chemistry of Solids / 30-back-matter

554	Index
	- SrZrO3	403
- structure parameters
	- SnO2 (110) 496
	- TiO2	396
- supercell model

- SrTiOO3 446 - total energy

- cohesive energy 394 - vibrational frequences

- TiO2 407

- calculation 404

Chemical bonding in crystals

- Wannier functions for valence bands - crystalline oxides 358

-localized orbitals

-local electronic structure properties 363

-Wannier-type atomic functions

- PbTiO3 354

- SrTiO3,BaTiO3 353

-local properties of electronic structure 351

-bulk crystal

- TiO,TiO2,Ti2O3	342, 344, 347
- crystallographic valence
- crystalline oxides	335
- cyclic cluster
- crystalline oxides	334, 335
- Cu4O3, Pb2O3, Pb3O4 339
- La2CuO4,La2NiO4	341
- YBa2Cu3O7 340
- density matrix
- LCAO 328
- natural orbitals 330, 332
- electron correlation

- molecular-crystalline approach 332 - Ti2O3 349

- local properties of electronic structure

- atomic population		329
- bond order,covalency			329
- total atomic valency			330
- localized orbitals
- MgO	368
- SrZrO3	364, 368
- population analysis
- projection technique			369
- projection technique
- Si, SiC, GaAs, MgO, TiO2 370
- SrTiO3, SrZrO3		372, 374

Computer programs for LCAO calculations 527

Conventional unit cell					15
Crystal structure
- cubic
- zincblende				31
- antifluorite				31
- cesium chloride					32
- diamond			29
- fluorite			31
- perovskite				33
- rocksalt			30
- database			27
- description			26
- hexagonal
- ScMnO3			45
- graphite			43
- wurtzite ZnS 45
- orthorhombic
- LaMnO3			38
- rhombohedral
- αAl2O3, corundum 46
- tetragonal
- La2CuO4			37
- YBa2Cu3O7				41
- anatase			36
- rutile		35
- type	26
Crystal system
- cubic	12
- hexagonal			12
- monoclinic			12
- orthorhombic				12
- rhombohedral				12
- syngony		11, 12
- tetragonal			12
- triclinic		12
Crystallographic point groups
- Sch¨onflies notation					15
- international notation						15
Density matrix
- crystal		133
- LCAO approximation						137
- approximate				140
- properties				133, 135
- cyclic cluster
- properties				136
- molecule			107

Density-functional theory (molecules)

-Thomas-Fermi model 231 Density-functional theory(crystals)

-LCAO approximation 250

														Index		555
- HSE screened Coulomb hybrid							- CI-method				151
functional	259						- CISDT-method						153
- HSE03 hybrid functional					261		- MCSCF-method						153
- Kohn–Sham equations				252			- coupled cluster-method								154
- linear-scaling method				253, 256			- local electron-correlation methods
- screened Coulomb hybrid functional							158, 162
262							- perturbation theory							155
- exchange-correlation functionals						264	- spin correlation					148
- LDA+U method			275				Equivalent points of space							8
- SIC-LSDA method			271
Density-functional theory(molecules)							Group 7
- Hohenberg–Kohn theorems					232		- diperiodic (layer)						460
- Kohn–Sham equations				234, 237			- plane	460
- generalized-gradient approximation							- point	7
GGA							- space	7
- PBE functional		243					- subperiodic			460
- exchange-correlation functionals						242	- translation			7
- local spin density approximation LSDA
239							Hartree–Fock method						107
- local density approximation LDA							- Coulomb operator						107
- exchange-correlation functionals						239	- LCAO approximation
- orbital-dependent exchange-correlation							- crystals			121, 122
functionals	244						- cyclic cluster					117
- hybrid functionals			246, 248				- molecules			115
							- UHF
E ective core potentials							- crystals			123
- relativistic	314						- cyclic cluster				222
- basis sets	318						- exchange operator						108
- generalized	316						- local exchange approximation 109
- periodic systems			320				- restricted RHF					112
E ective core potentials							- restricted for open shells ROHF									114
- nonrelativistic							- self-consistent calculation								108
- Hay–Wadt potentials				304			- symmetry of Fockian							109
- energy-consistent			300				- unrestricted UHF						114
- generation	301
- norm-conserving			302				Induced representations
- pseudo wavefunctions				298			- of point group					67
- valence basis-sets			302				- correlation table						69
- separable embedding potentials						305	- of space group
- relativistic							- k-basis		74
- Stevens–Basch–Krauss potentials							- q-basis		72
304							- composite			76
- Stuttgart-Dresden potentials 304							- simple		76
Electron correlation							- tables		78
- crystals							Irreducible representations							7
- Laplace-MP2		174, 177					- of space group
- embedded cluster			168				- full representation 60
- local MP2 method			180, 184				- small(allowed) representation									60
- local electron-correlation methods							- of translation group
164, 166							- k vector			51
- method of increments				166, 170, 173			- Bloch functions						52
- molecules							- Brillouin zone					52

556	Index
Layer group				- MgO crystal	415, 419
- Brillouin zone			464	- binary oxides	426
- element		461		- charged defects 421
- irreducible representations 464				- convergence	423
- setting		461		- interstitial oxygen in MgO		428
- site-symmetry			463	- oxygen vacancy in Al2O3		429
- table 462				- symmetry 414, 415

LCAO and PW basis						Primitive unit cell				11
- Wannier-type atomic functions						Projective representations
- MgO	357					- characters		64
Local properties of electronic structure						- factor system				62
- molecules						- of point group				62
- Wiberg index				140
- atomic covalence					140	Reference unit cell				11
Localized orbitals						Relativistic theory
- crystalline		86, 88, 89				- molecules
- for valence bands					94	- Dirac–Hartree–Fock method							310, 311
- molecular		70				- Dirac–Kohn–Sham method							313
- generation			71
						Semiempirical LCAO methods 193
Molecular cluster			10			- crystals
Monoatomic crystal				11		- cyclic cluster				212, 215, 217
						- CNDO		209
Orbits of points			8			- Mulliken-R¨udenberg						201
- crystallographic				22		- extended H¨uckel					195
- in a crystal		9				- molecules
- in a molecule			8			- CNDO		203, 205
						- INDO		205
Point defects in solids						- MNDO		206
- classification			409			- MSINDO			206
- cyclic-cluster model						- Mulliken-R¨udenberg						199, 201
- F + center in Al2O3 433						- PM3 206
- F center in Al2O3					432, 434	- extended H¨uckel					194, 196
- formation energy				418		- cyclic cluster
- models						- CNDO		218
- cyclic cluster			411			- INDO		220
- cyclically-embedded cluster 424						- MSINDO			221
- molecular cluster					410	Site-symmetry group					8, 22
- supercell		412				- oriented		25
- molecular-cluster model						Solid solutions
- realization			422			- supercell model
- perturbed-cluster model						- LacSr1−cMnO3					453, 455
- MgO	425					Space group		17
- supercell model						- 1D	17
- realization			417, 420			- 2D	17
- F center in SrTiO3					441, 443	- 3D	17

- Fe-impurity in SrTiO3		445, 448, 449	- designations		18
- SrTiO3, BaTiO3	438		- elements 17
- oxygen vacancy in SrTiO3 439			- nonsymmorphic 18
- vanadium-doped T iO2		436	- plane	17
- T iO2 416			- symmorphic		18
- F center in Al2O3	431		- table	18

Supercell
- for centered lattices 16
- transformation		16
- symmetrical		124, 521
Surfaces of crystals
- (001)
- MgO	471
- cubic perovskites			473
- (110)
- T iO2	471
- surface energy
- T iO2 (110)		477
- MgO (001)		475, 476
- slab model		474
- SnO2(110)
- atomic charges			499
- BSSE
- SnO2 (110)		497
- atomic charges
- LaM nO3 (001)			516
- bare surface (001)
- SrT iO3, SrZrO3			507, 509
- cyclic cluster
- T iO2 (110)		482

- density of states
- SrT iO3, SrZrO3 (001)			512
- models
- molecular cluster		459
- periodic slab (supercell)			459
- semi-infinite crystal 459
- single slab	459
- molecular cluster
- T iO2 (110)	483
- T iO2 (110)	484
- slab
- SnO2 (110)	496
- surface F center
- SrT iO3 (001) 513
- surface energy
- LaM nO3 (001)		515, 517
- SnO2(110)	497
- SrT iO3, SrZrO3 (001)			511
- water adsorption

				Index		557
- SnO2(100)		505
- SnO2(110)		501, 503
- T iO2 (110)		484, 488, 490, 492, 493
Surfaces types
- type-1
- MgO	466, 467
- type-2
- TiO2 (110)		468
- type-3
- SrT iO3, LaM nO3				469, 470
Symmetry elements 7
Symmetry operations			7
Symmetry properties			48
- of crystalline orbitals				49
- of molecular orbitals				49
- of the Hamiltonian			48
- time-reversal transformation					50
Translation
- improper or fractional				17
- proper	17
Wannier function		87, 90
- local MP2 method			185
- surface
- slab model		478
- surface
- M gO (001)		479
- T iO2 (110)		480
- Wannier type atomic orbitals					96
- generation 91, 92, 94
- variational method				97
- comparison of methods 95
- variational method				99, 101

-symmetry

-local MP2 method 189 Wavevector

- little group 60
- point-symmetry group	57
- star 58
Wycko positions
- notation 22
- parameter-dependent	22
- parameter-free 22