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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
Optical tensor      622
Optimized potential method (OPM)      602
Order-N      46 335 685
Organic field effect transistor (OFET)      565
Organic light emitting diodes (OLED)      565
Organic molecules, PTCDA      56
Orthonormalization constraints      237
Oscillator strength      621 624
Overlap matrix      143
Overlapping subsystems      245
Oxidation of Si      656
Oxides, silica      538
Oxygen migration      433 441
Pair correlation function      468
Paladium surface      393
Parallel implementation      179 197 399 473 476 685
Partial waves      93 95 104
Pd(100) dissociation of $H_{2}$      391
Pd(100) hydrogenation      391
Periodic Hartree - Fock method      63 68
Perturbed crystal approach      15 16
Phase transition liquid-amorphous      466
Phonon spectra, solid argon      286
Phonon spectrum, liquid silicon      465
Phonons, lithium      424
Photodissociation spectroscopy      301
Photoelectron spectra      323 331
Photoemission spectra      185
photoluminescence      641 655
Pi($\pi$)-bond      32 36
Point defects, C, Si, SiC, GaAs      166 513 668
Poisson equation      121 125 149 706
Polarizability      191 295 604
Polarization      624 629
Polarization functions      140
Polycyclic aromatic hydrocarbons      437
Porous silicon      641
Porphyrines      566 568 571
Positron annihilation spectroscopy (PAS)      484
Power spectrum      190
Precipitation      524
Pressure control in tight-binding      461
Protein      349
Pseudoatoms      17
Pseudopotentials      134 177 219 336 380 685
QM/MM      360
Quantum confinement      648
Quantum molecular dynamics      244
quantum size effect      455
Quantum transport      698
Quantum well      455 703 710 716
quantum wire      718
Quasiparticle corrections      600
Quasiparticle-effects      617 637
Quenching      461
Radical bonds      32 36
Radiolytic oxidation of graphite      429
Rahman - Parrinello approach      464
Raman spectroscopy      293 304
Reaction dynamics      398
Real space method      176 685
Resonant Raman      57
Resonant spin tunneling      210
Restricted Hartree - Fock      65 67
Rippled facets      416
Scaling      182 208 234 478
SCC - DFTB      50 357 473
Scissors operator      617
Screening radii      102
Screening sphere      98 102 143
Screw dislocation GaN      483 495
Second-moment approximation      30
Second-order susceptibilities      630
Self-consistent-charge approximation (SCC)      46
Self-interaction relaxation corrections (SIRC)      449
Semiconducting optical amplifier (SOA)      712 713
Semiempirical Hartree - Fock      645
Semiempirical methods      358
Shape transition      300
Si(001), CVD growth      390
Si(111), (001) surface adsorption      350
Si, amorphous      461
Si, band structure      113 119
Si, brittleness of      553
Si, charge density      124
Si, clusters      294
Si, ductility      553
Si, elastic constants      128
Si, liquid phase      461 465
Si, liquid surface      352
Si, point defects      167 513 521 673
Si, total energy      127
Si, vacancy clusters      522
Si:H nanoparticles      649
SIESTA-program      335
Sigma($\sigma$)-bond      32
Silanone      660
Silica      539
Silicides      555
Silicon carbon nitride      536
Silicon nitride ($Si_{3}N_{4}$)      534
Simulated annealing      183
Slab model      479
Solids crystalline      9
Special $\mathbf{k}$-points      11 12
Specific heat      468
Spin density      206
Spin polarization      54
Spin polarization energy      224
Spin-orbit coupling      213
Split interstitial Si      519
Stacking energies, DNA      374
Stacking faults      547
Sticking probability      399
Stilling - Weber potential      282
Stishovite      539
Strain tensor      709
Supercell model (SCM)      13
Superhard materials      533
Superlattice(s)      453 715
Surface energy, alumina (0001)      377
Surface energy, anisotropy      409
Surface energy, GaAs      480
Surface energy, metals      405
Surface reactions      389
Surface reconstruction, GaAs      473
Surface reconstruction, Si      390
Surfaces and interfaces      19
Surfactants      691
Tauc plot      469
Temperature control in tight-binding      465
Thermal isomerization      325
Thermodynamic stability      379
Thermodynamic variables      462
Tight-binding parameters      450
Tight-binding theory      27 43 234 255 264 357 449 703
Tight-binding, parallel implementation      473
Time-dependent (TD) - LDA      192
Total energies      89 124 141 233 379 557
Transfer matrix method      706
Transition metal compounds, NiO      74
Transition metal defects      673
Transition metal oxides      577
Unrestricted Hartree - Fock      67
Vacancies in Si      521
Vacancy aggregates in GaAs      483
Vacancy clusters in Si      522
Valence band mixing      710
Valence band offset      453
Valence-force model      25
Van der Waals interaction      361 373
Van Hove singularities      619
Velocity autocorrelation function      465
Verlet algorithm      264 269
Vibrational frequencies      293 333
Vibrational modes      188 208
Vibrational power spectrum      469
Virtual crystal approximation      455 707
Wannier functions      241
X-point approximation      475
Yellow luminescence      473
Zener tunneling      716
Zirconia      539
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