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| Авторизация |
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| Deák P. — Computer Simulation of Materials at Atomic Level |
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| Предметный указатель |
 on graphite 442
 304
 308
 646
 model 455
theory 703 704 711
Ê-point sampling 380
ab initio molecular dynamics 42 389
Ab initio potential energy surface 396
Abell - Tersoff potential 24
Adsorption of carbon-trioxide 430
Adsorption on Si (111), (001) 350
AIMPRO (Ab Initio Modelling PROgram) 131 434
Alkali halide clusters 323 329
All-electron methods 219
Alpha ( )-helices 357 366
Alpha ()-quartz 539
Alumina (0001), alpha () 377
Alumina (0001), surface energy 377
Amino acids 366
Amorphous semiconductors 352
Amorphous silicon 461
Andersen’s pressure control 464
Atomic orbital basis 335
Band structure 117 599
Band structure, GaN 616
Band structure, III - V semiconductors 452
Band structure, method 614
Band structure, porphyrines 571
Basis sets 135 450
Bethe - Salpeter equation 610
Bethe lattice 20
Binding energy 326
Biomolecules 345 357
Bloch waves (states) 10 704
BN-fullerenes 338
Bond energy 29
Bond-angle distribution 468
Bond-order formalism 24 25 30 31 35
Bond-order potentials 289
boundary conditions 11 18 98 705
Bridge defect 654 659
Brillouin zone (BZ) 10 13 18
Brittle fracture 283
Brittleness 545
BriUouin-zone, integral 11 14
Buffer layer 458
CaO, alkali doping (Li, Na) 78
Car - Parrinello MD 165
Carbon diffusion in GaAs 473 488
Carbon nitride ( ) 535
Carbon trioxide () 430
Chalcogenide glasses 294
Chalcopyrites 633
Charge density 157 482
Chemical hardness 52
chemical potential 480
Clusters 9 522
Clusters, anionic chlorides 329
Clusters, Fe 301
Clusters, Ge 183
Clusters, halides 329
Clusters, Li 315
Clusters, Si 293
Coarse-grained molecular dynamics 258
Coarse-grained potential 278 286
Conductance 698 699
Configuration interaction 645
Configurational heat capacity 314
Conjugated bond 36
Continuum mechanics 266
Contracted atomic orbitals 474
Core polarization 670
Coulomb interaction 474
Coulomb potential 206
Coupling of length scales 251 267
Crack propagation 252 267 284
Crambin 349
Crystal momentum representation 625
CRYSTAL-program 63 579
Crystals 9
Cu impurities in Si 525
Current-current correlation 604
Current-current response 707
CVD silicon growth 390
Cyclic cluster model 18 19
Deep donors 668
Defect molecule model 17
Deformation potential 453
Density matrix 627
Density matrix formulation 233 235
Density of states 29 393
devices 703 704
DFT (density-functional theory) 26 42 46 90 174 202 219 293 335 391 515 551 358 665 685
DFTB (density-functional tight-binding) 44 48
Diamond lattice 13
Diatomics 228
Dielectric constant, a - Si 469
Dielectric function, GaN 616
Dielectric tensor 607 612
Dihedral angle rotation 37
Dirac equation 95
Dislocation dynamics 547
Dislocation loop 696 697
Dislocations, GaN 473
Disordered solids 20
Dispersion interaction 273 357
Dissociative adsorption of  401
Dissociative chemisorption 301
divide-and-conquer approach 245
DNA 346 365 373 374
Domain decomposition 282
Doping 685 691
Double-counting terms 474
Ductility 545
Dynamical load balancing 198
Dynamical matrix 294
Edge dislocation, GaN 502
effective mass 419 451 613
Effective pair potential 34
Effective-mass approximation 643
Eigenvalue problem 113
electric dipole moment 295
Electron affinity 293 324 326 331
Electron counting rule (ECR) 479
Electron spectroscopy 656
Electron temperature 462
Electron-hole recombination 454
Electron-phonon coupling parameters, Li, S 423 425
Electron-phonon interactions 419
Electronic density of states, a - Si 469
Electronic polarizability 294
Eliashberg spectral function 421
Embedded cluster model (ECM) 14
Embedding matrix 16
Empirical potentials 23 263
Empirical tight binding 703 704
ENDOR 668
Energy functional 233
Enthalpy, generalized 465 467
EPR 668
Equilibrium shape crystals 410
Erosion rate 429
Exchange correlation energy 152
Excited states 449 655 669
Exciton corrections 454
Excitonic effects 621 624 637
excitons 610
F-centres 83
FCD (full charge density method) 406
| Fe-clusters 301
Fictious Lagrangian 265
Finite difference pseudopotential method 178
Finite elements 183 255 262 266
Finnis - Sinclair potential 30
Flarris - Foulkes functional 27 28 45
Flartree - Fock method 645 515
Flartree - Fock theory 65
Flellmann - Feynman theorem 160 265 463
Fock matrix 73
Formation energies, defects in GaAs 484
Franck - Condon factors 59
Friedel Model 408
Fullerenes 337 350
Ga-vacancy-oxygen complex 504
GaAs, clastical constants 128
GaAs, defect formation energies 484
GaAs, line defects 168
GaAs, point defects 167
GaAs, surface energy 480
GaAs, surface reconstruction 479
GaAs, vacancy 483
GaAs, voids 473
GaN, defects 493
GaN, dielectric function 616
Gaussian basis (orbitals) 137 202 685
Gaussian functions 435
Ge, clusters 183 185
General eigenvalue problem 164 475
GGA 220 224 293 325 390 675
Gibbs free energy 697
Glasses 293
Gold, nanoclusters, nanowires 342
graphite 435
Green function 15 16 666
Group III-nitrides 679
GW approximation 601
GW method 617
H ckel theory 435
Hafnia 541
Hamiltonian matrix 207
Handshaking atoms 269 275
Harmonic approximation 294
Hartree energy 148
Hellmann - Feynman forces 476
Heterojunction 703
Hexavacancy in GaAs 522
HOMO - LUMO gap 300 437
Hubbard U 45 52
Hunds rule 28
Hybrid simulations 259 261
Hydrocarbon potential 31 32
Hydrogen bonding 346 357 362
Hydrogen dissociation 393 396
Hyperfine coupling constants 81
Hyperfine interaction 665 670
III - V semiconductors 473
Impurities 525 691 692 693
Infrared absorption (IR) 371
InGaAs alloy 455
Intersubband transition 456
Ion mobility measurement 299
Ionic bonding 329
Ionization energies 293
Ionization potential 326
IR spectroscopy 293 301 656
Island shapes 414
Isobaric quench 465
Isomerization, thermal 333
Joint density of states 332 619 620
Keating model 14 20
Kink formation energy 415
KKR equation 106
Kohn - Sham energy 474
Kohn - Sham equation 132 175 220 294 325
Kohn - Sham potential 90
Kramers - Kronig transformation 629
L(S)DA 44 91 125 133 293 380 665
Langevin dynamics 184
Large scale electronic structure 231
LCAO (linear combination of atomic orbitals) 49 265 325 359 645
LCMO (linear combination of molecular orbitals) 567
Line defects 168
Linear optics 603
Linear response 192 420
Linear scaling (methods) 231 234 335
Liquid silicon 465
Lithium clusters 312 315
Lithium fluoride 83 227
LMTO method 89 614
LMTO, ASA 91 121 406 615 666
LMTO, basis sets 108
LMTO, density matrix 120
LMTO, Hamiltonian 112
Local field effects 605
Localization constraints 241
Localization region 232
Localized orbitals 704
London dispersion formula 273
Luminescence 711 715
Lumped mass approximation 268
Magnetic anisotropy energies 212
Magnetic molecules 212
Magnetization density distribution 665 667 670
Metal surfaces 405
Metallic nanostructures 342
Metropolis Monte Carlo 313
Micro-electromechanical systems (MEMS) 253
Molecular cluster model (MCM) 17 18
Molecular Dynamics 184 255 263 311 389 461
Molecular stacking interactions 360 373
Molecules,  56
Molecules, CO 57
Molybdenum bronzes 580
Molybdenum disilicides 555
Moment method 282
Mono-atomic steps 412
Monte Carlo method 311
Muffin tin approximation 91
Muffin tin eigenfunction 107
Muffin tin potentials 121
Mulliken analysis 53
Mulliken-charge 474 475
Multiscale modeling 251
Nanoclusters, gold 342
nanocrystals 648
Nanopipes, GaN 473 493 499
Nanoscale materials 335
Nanostructure 703 704
Nanotubes 337 685 696
Nanotubes, bending, oxidation, opening 340
Nanotubes, vibrational properties 339
Nanowires, gold 343
Neglect of differential overlap 646
NiO band structure 75
NiO spin densities (FM/AFM) 77
Non-orthogonality 43
Nonlinear core corrections 222
Nonlinear optics 599 624 631 637
Norm conservation 221
Normal modes 296
Nos - Hoover thermostat 289 464
NRLMOL-program 57 197
Numerical grids 205 685
Optical absorption 59
Optical activity 458
Optical gain 713
Optical gap, a - Si 469
Optical response 694
optical spectra 192 647 650
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