614 Index
central charge, 346 , 367 , 370 , 415 , 417
central limit theorem, 609
central processing unit (CPU), 541
chaos, 180
chemical potential, 3 , 5 , 102 , 119 , 161 , 172 ,
174 – 176 , 186 , 260 , 312 , 314 – 316 , 318 ,
319 , 334 , 335 , 337 , 338
chiral symmetry, 521 , 522
clock cycle, 541 – 543
closed-shell, 61 , 62 , 96 , 152
compact QED, 518 , 535
configuration interaction (CI), 44 , 56 , 79
confinement,seequantum chromodynamics
(QCD) and quarks, 517
conformal field theory, 346
conjugate gradients method, 284 – 286 , 292 , 293 ,
423 , 428 , 434 ,seequantum molecular
dynamics (QMD)
constant pressure(MD),seemolecular dynamics
(MD), 261
contracted,seebasis sets, 67
copper,seeband structure, 136
correlation effects, 7 , 54 , 80 , 91 , 119 , 198 , 248 ,
250 , 372 , 379
correlation length, 170 , 187 , 189 – 192 , 195 , 199 ,
471 , 473 , 475 , 476 , 483 , 491 , 492
correlation potential,seedensity functional
theory (DFT), 90
correlation time, 170 , 189 , 193 , 194 , 200 , 206 ,
207 , 307 , 308 , 310 , 334 , 409 , 487 , 489 ,
491 , 495 – 498, 509, 510
exponential, 491
integrated, 193
Coulomb hole, screened exchange(COHSEX)
method, 106 , 107
Coulson–Fisher point, 62
Crank–Nicholson method, 581 , 583
critical exponent,seephase transition, 188
critical slowing down,seephase transition, 9 ,
190 , 310 , 467
cross section,seequantum scattering, 472
crystal lattices, 123
body centred cubic, 123
diamond structure, 147
lattice with a basis, 131
reciprocal lattice, 242 , 243
Brillouin zone, 104 , 124 , 125 , 127 , 128 ,
132 , 133 , 135 , 138 – 140 , 142 , 147 , 150 ,
162 , 522 , 551
simple cubic, 123
CS 2 molecule,seemolecular dynamics (MD),
237
cumulant expansion, 407 , 419
cusp condition,seetrial wave function 380, 420
d2q6,seelattice Boltzmann method, 456
d2q9,seelattice Boltzmann method, 456
damped Jacobi method,seeJacobi method
Danielson–Lanczos lemma,seefast Fourier
transform (FFT), 599
data-blocking, 194 , 334
delta-SCF method, 103 , 104
dense matrices, 591 , 596
density functional theory (DFT), 7 , 10 , 89 – 91 ,
93 , 95 – 97 , 108 , 116 , 117 , 122 , 130 , 134 ,
161 , 163 , 267 , 268 , 270 , 271 , 279 , 284 ,
377 , 379 , 395
correlation potential, 108 , 103 , 117 , 118 , 120 ,
121 , 157 , 158 , 161
exchange correlation potential, 90 , 91 , 94 – 96 ,
98 , 110 , 114 , 117 , 130 , 158 , 268
generalised gradient approximation, (GGA)
100 , 101
local density approximation (LDA), 8 , 89 , 95 ,
96 , 100 , 101 , 107
self-energy correction, 118
density of states, 161 , 162 , 168
detailed balance, 301 , 303 , 309 , 315 , 325 , 326 ,
328 , 334 , 382 , 392 , 482 , 486 , 488 , 489 ,
492 – 494 , 497 , 500 , 505 , 526 , 535
detonation waves, 252
diamond structure,seecrystal lattices, 147
differential cross section,seequantum
scattering, 22
diffusion equation, 380
diffusion limited aggregation (DLA), 4 , 5 , 12
diffusion Monte Carlo,seequantum Monte
Carlo (QMC), 372
direct Monte Carlo,seeMonte Carlo (MC), 296
distributed memory, 546 , 549 , 550
Duffing oscillator, 2 , 3 , 11
dynamic correlation effects, 7 , 91 , 96
dynamical fermions,seelattice field theory, 521eigenvalue problem, 6 , 7 , 31 , 36 , 138 , 595 , 597
generalised, 32 , 33 , 36 , 40 , 51 , 128 , 138 , 143 ,
166 , 595
overlap matrix, 32 , 33 , 36 , 37 , 40 , 51 , 63 , 66 ,
70 , 71 , 73 , 85 , 128 , 130 , 138 , 143 , 144 ,
148 , 271 , 273 , 274 , 276
electronic structure, 10 , 35 , 43 , 56 , 80 , 84 , 123 ,
126 , 162 , 263 , 266 , 269 , 272 , 273 , 284 ,
288 , 373
helium atom, 10 , 44 , 46 , 49 , 51 , 69 , 82 , 85 ,
89 , 376 , 377 , 379 , 380 , 389 , 391 , 393 ,
400 , 420
hydrogen atom, 84
electronic structure calculations, 8 , 29 , 32 , 34 ,
89 , 96 , 122 , 123 , 127 , 134 , 265 , 266 ,
269 , 288