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| Àâòîðèçàöèÿ |
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| Ïîèñê ïî óêàçàòåëÿì |
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| Martin R.M. — Electronic Structure: Basic Theory and Practical Methods |
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| Ïðåäìåòíûé óêàçàòåëü |
Localized orbital methods, atom-centered orbitals, matrix elements 274—278
Localized orbital methods, gaussians 300—303
Localized orbital methods, gaussians, integrals 300—301
Localized orbital methods, gaussians, Slater type orbitals 301
Localized orbital methods, numerical orbitals 304—309
Localized orbital methods, numerical orbitals, integrals 305—307
Lorentz, H.A. 1
Madelung constant see "Coulomb Sums"
Magnetism 8 22—24
Magnetism, antiferromagnetism 22 23 136 162 282 303 355
Magnetism, diamagnetism, Landau 90
Magnetism, ferromagnetism 22 23
Magnetism, ferromagnetism, absence of time reversal symmetry 90
Magnetism, ferromagnetism, Cu-Ni alloys 403
Magnetism, ferromagnetism, Fe 293
Magnetism, ferromagnetism, Ni 322
Magnetism, Heisenberg model 22
Magnetism, Ising model 22
Magnetism, itinerant 23
Magnetism, spin paramagnetism 3 45
Magnetism, Stoner parameter 23 320 328
Magnetism, Stoner parameter, elements 24
Magnetism, Zeeman field 23 52 53 90 127 133 486
Maximum entropy method see "Density of states"
Maxwell's equations 492
Maxwell's equations, phenomenological form in matter 45 493
Minimization methods 560—562
Minimization methods, conjugate gradient 545—547 551 552 562 570
Minimization methods, residual minimization 559—560
Minimization methods, steepest descent 544—545 562
Molecular Dynamics see "Quantum molecular dynamics"
Molecular dynamics, classical 371—372
Molecular dynamics, Verlet algorithm 372
Mott, N.F. 8 272
MTO see "Muffin-tin orbital method"
Muffin-tin orbital method 235 331—338
Muffin-tin orbital method, localized formulation 338—341
Muffin-tin orbital method, structure constants 332
Muffin-tin potential 313 314 323 346 356 402
Multigrid 248—250 269 554
Multiple scattering theory 235 323—331
Multiple scattering theory, band structure expressions 326
Multiple scattering theory, Green's function formulation 328
Multiple scattering theory, Green's function formulation, coherent potential approximation 329
Multiple scattering theory, localized formulation 338—341
Multiple scattering theory, structure constants 325
Nanomaterials see "Clusters"
Nanotubes 39 269 270 285—289
Nanotubes, BN 39 288
Nearly-free electron approximation 239—240
NMTO see "Linearized muffin-tin orbital method"
Numerov method 189 544
Numerov method, "Mehrstellen" extension to higher dimensions 249 544
Optical properties 406—417 492—498
Optical properties, also see Dielectric function"
Optical properties, Bethe — Salpeter equation 46
Optical properties, clusters 409—417
Optical properties, clusters,  415 416
Optical properties, clusters, metal 409—410
Optical properties, clusters, semiconductor 409—411
Optical properties, crystals 45 243
Optical properties, crystals,  46
Optical properties, crystals, GaAs 46
Optical properties, Drude model 3 115 380
Optical properties, excitonic effects 46
Optical properties, non-interacting particies 407
OPW see "Orthogonalized plane wave method"
Order-N O(N) methods see "Linear-scaling methods"
Orthogonalized plane wave method 7 207—209 225 229 230 234
Pair correlation function, also see "Radial density distribution"
Pair correlation function, definition 65
Pair correlation function, exchange hole 107
Pair correlation function, interacting particles, homogeneous gas 111
Pair correlation function, non-interacting identical particles 68 71 107
Pair correlation function, non-interacting identical particles, homogeneous gas 107 117
Pair correlation function, normalized 66
Pauli exclusion principle see "Exclusion principle"
Pauli spin matrices 193
Pauli, W. 2 3 57 513
PAW see "Projector augmented wave method"
Perturbation-theory 68—70
Perturbation-theory, "2n+1 Theorem" 69—70
Phase shift 204—206 215 318—319 325 536—538
Phase transitions, displacive 24 442
Phase transitions, under pressure 17—21
Phase transitions, under pressure,  262
Phase transitions, under pressure, carbon 28
Phase transitions, under pressure, nitrogen 19 260 261
Phase transitions, under pressure, semiconductors 20 21
Phase transitions, under pressure, silicon 19 263
Phonons, "frozen phonons" 25 387 390—393 402
Phonons, "frozen phonons",  26 309 353
Phonons, "frozen phonons",  26
Phonons, "frozen phonons", GaAs 392
Phonons, "frozen phonons", Mo, Nb, Zr 391
Phonons, also see "Lattice dynamics"
Phonons, dispersion curves 26 389
Phonons, dispersion curves, 50
Phonons, dispersion curves, Al, Pb, Nb 400
Phonons, dispersion curves, GaAs 27 392
Phonons, dispersion curves, Green's function method 395—401
photoemission 40—43
Photoemission, angle resolved spectra, 49
Photoemission, angle resolved, schematic 40
Photoemission, inverse 42
Plane wave method 233 236—271
Plasmon 115 116 409
Point symmetry see "Crystal symmetry"
Polarization 434—444
Preconditioning 258 555—556
Pressure, also see "Phase transitions"
Pressure, atomic sphere approximation 360 527 532
Pressure, definition 16
Pressure, relation to stress 514
Projector augmented wave method 207 225—226 234 258—259
Projector augmented wave method, comparision with other methods 261
Pseudohamiltonian 227
Pseudopotential methods, ab initio pseudopotential method 255—258
Pseudopotential methods, empirical pseudopotential method 205 212 243—247
Pseudopotentials 7 204—231
Pseudopotentials, cancellation theorem 210
Pseudopotentials, empirical see "Empirical pseudopotential method (EPM)"
Pseudopotentials, hardness 219
Pseudopotentials, many-body 228
Pseudopotentials, model forms 211
Pseudopotentials, non-linear core corrections 219
Pseudopotentials, norm-conserving 206 209 210 212—218
Pseudopotentials, norm-conserving, extended 221
Pseudopotentials, projector augmented wave method 225—226
Pseudopotentials, separable 220—222
Pseudopotentials, transformation of OPW 205 209
Pseudopotentials, ultrasoft 222—224
Pulay correction see "Force theorem"
Quantum mechanics, history of 2
Quantum molecular dynamics 28—32
Quantum molecular dynamics, carbon 28
Quantum molecular dynamics, catalysis 31 382
Quantum molecular dynamics, clusters 37 382
| Quantum molecular dynamics, geophysics 380
Quantum molecular dynamics, liquid Fe 381 382
Quantum molecular dynamics, magnetic clusters 383
Quantum molecular dynamics, water 29 30 381
Quasiparticle 43 45 106 109
Radial density distribution, also see "Pair correlation function"
Radial density distribution, liquid C 380
Radial density distribution, liquid carbon 291
Radial density distribution, liquid Fe 381
Radial density distribution, liquid water 30
Random phase approximation 43 106 109 113—116 408
Reciprocal lattice see "Translation symmetry"
Recursion method 309 359 362 455—460 473 557—558
Recursion method, also see "Bond order"
Residual minimization see "Minimization methods"
Response functions 485—491
Response functions, charge 394—402 407—411
Response functions, spin 23 403 486
Ruderman — Kittel — Kasuya — Yosida oscillations 104
Rutherford, E. 2
Schroedinger, E. 2 513
Seitz, F. 5 494
Self-consistency 179—182
Self-consistency, also see "Broyden method"
Self-consistency, atomic calculations 190
Self-consistency, dielectric function approximations 179—180 257—258
Self-consistency, linear mixing 179
Self-consistency, plane wave calculations 257—258
Shockley, W. 7
Slater transition state 198 202
Slater — Janak theorem see "Janak theorem"
Slater — Koster method 234 278—279 570 571
Slater, J.C. 2 5—7 17 57 63 88 91 112 144 156 164 189 191 198 234 272 301 313
Sommerfeld, A. 3—5
Space symmetry see "Crystal symmetry"
Special k-points 92—94 98 570
Spherical harmonics 187 315 536 539—540
Spherical harmonics, real 540
Spin orbital 2
Spin-orbit interaction 195
Spin-orbit interaction and pseudopotentials 221
Spin-orbitals 63
Statistics, Bose — Einstein 2 3
Statistics, Fermi — Dirac 2 3
Statistics, Fermi — Dirac, non-interacting particles 2 3
Steepest descent see "Minimization methods"
Stoner, E.C. 2 23
Strain, definition 21 513—514
Strain, finite 22 514
Strain, Internal 390 516
Stress 390 512—518
Stress theorem 21 59 71 183 512—518 529
Stress theorem, Ewald contribution 516
Stress theorem, kinetic contribution 516
Stress theorem, localized-orbital formulation 308—309
Stress theorem, plane wave expressions 515
Stress theorem, pressure 532
Stress theorem, pressure, alternative form 532
Stress theorem, tight-binding formulation 291 296
Stress theorem, two-body terms 514
Stress, definition 21 59 514
Stress, density 523—524 526—527 533
Stress, sign convention 514
Stress-strain realtions 21 512—514
Structure constants, muffin tin orbital method 332
Structure constants, multiple scattering theory 325
Structure factor 240
Superconductivity 50 401
Superconductivity, BCS theory 9
Superconductivity, Eliashberg equations 401
Superconductivity, example of 47
Surfaces 32—34
Surfaces, bands, Ge (100) 303
Surfaces, chemical potential and stoichiometry 32
Surfaces, dipole layer 507—508
Surfaces, structure, GaN (000—1) 33
Surfaces, structure, Si (100) 268
Surfaces, structure, ZnSe(100) 34
Suzuki — Trotter expansion 413 463
TDFT see "Time-dependent density functional theory"
Tetrahedron method 95—96
Thomas — Fermi approximation 120—121 133 143 162
Thomas — Fermi approximation, screening 107 115 117 243 257 258
Thomas — Fermi approximation, Weizsacker correction 121 133 523
Thomson, J.J. 2
Tight-Binding Method 234 279—293
Tight-binding method,  planes 282
Tight-binding method, ferromagnetic Fe 293
Tight-binding method, graphene plane 286
Tight-binding method, LMTO formulation 358
Tight-binding method, nanotubes 285—289
Tight-binding method, Ni 285
Tight-binding method, non-orthogonal orbitals 281
Tight-binding method, s-band: line, square and cubic lattices 279
Tight-binding method, Si 284
Time-dependent density functional theory 128—129 147—148 408—417
Total energy see "Energy"
Total energy expressions, localized-orbital formulation 307—308
Total energy expressions, plane wave 255—256
Translation symmetry 74—89
Translation symmetry, Bravais lattice 73—75
Translation symmetry, primitive translations 74
Translation symmetry, reciprocal lattice 81—85
Translation symmetry, reciprocal lattice, Bravais lattice 82
Translation symmetry, reciprocal lattice, Brillouin zone see "Brillouin zone"
Translation symmetry, reciprocal lattice, primitive translations 74 82
Translation symmetry, unit cell, conventional, fcc and bcc 76
Translation symmetry, unit cell, primitive 73—75
Translation symmetry, unit cell, Wigner — Seitz see "Wigner — Seitz"
Trotter formula see "Suzuki — Trotter expansion"
van Leeuwen, H.J. 8
van Vleck, J.H. 8
Wannier functions 30 93 129 282 418—433 436 443 448 470
Wannier functions and O(N) methods 466—468
Wannier functions and polarization 442
Wannier functions, Cu 431
Wannier functions, definition 418—421
Wannier functions, entangled bands 429—431
Wannier functions, GaAs 424
Wannier functions, maximally-localized 422—428
Wannier functions, maximally-projected 421—422
Wannier functions, non-uniqueness 420
Wannier functions, Si 423 424
Wannier functions, water 31
Wavelets 250 554
Wigner crystal 108
Wigner interpolation formula 109 510
Wigner — Seitz, cel, bcc lattice 76
Wigner — Seitz, cel, fcc lattice 76
Wigner — Seitz, cel, simple cubic lattice 75
Wigner — Seitz, cel, simple hexagonal lattice 75
Wigner — Seitz, cel, two dimensions 74
Wigner — Seitz, cell 74—76 97 503
Wigner — Seitz, cell and first Brillouin zone 74 83
Wigner — Seitz, method 6
Wigner — Seitz, radius 200 360
Wigner, E.P. 5 7 8 494
Zeeman field see "Magnetism"
Zeeman, P. 1 23
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