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Deák P. — Computer Simulation of Materials at Atomic Level
De&#225k P. — Computer Simulation of Materials at Atomic Level

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Название: Computer Simulation of Materials at Atomic Level

Автор: Deák P.

Аннотация:

A compilation of 34 papers from the workshops First-Principles, Tight- Binding, and Empirical Methods for Materials Simulation (Chemnitz, 1996) and Massively Parallel and Superscalar Applications in Computational Materials Science (Paderborn, 1998). Among the methods they consider are choosing models for solids, the periodic Hartree- Fock method and its implementation in the Crystal Code, and the concurrent coupling of length scales in solid state systems. The applications described include ab-initio Monto Carlo investigations of small lithium clusters, linear-response studies of the electron-phonon interaction in metals, and semiconductor nanostructures. The disk contains support material.


Язык: en

Рубрика: Computer science/

Статус предметного указателя: Готов указатель с номерами страниц

ed2k: ed2k stats

Год издания: 2000

Количество страниц: 727

Добавлена в каталог: 23.11.2009

Операции: Положить на полку | Скопировать ссылку для форума | Скопировать ID
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Предметный указатель
$CO_{3}$ on graphite      442
$GeSe_{2}$      304
$GeS_{2}$      308
$SiO_{2}$      646
$\mathbf{k}\cdot\mathbf{p}$ model      455
$\mathbf{k}\cdot\mathbf{p}$ 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 ($\alpha$)-helices      357 366
Alpha ($\alpha$)-quartz      539
Alumina (0001), alpha ($\alpha$)      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 ($C_{3}N_{4}$)      535
Carbon trioxide ($CO_{3}$)      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 $H_{2}$      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$\ddot{u}$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, $CO_{2}$      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$\acute{e}$ - 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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