Index 617Lehmann–Symanzik–Zimmermann relation,see
quantum field theory, 472
Lie–Trotter–Suzuki formula, 401 , 418
linear combination of atomic orbitals (LCAO),
seebasis sets, 65
linear congruent (modulo) generator,see
random number generators, 606
linear variational calculus,seevariational
calculus, 30
linearised augmented plane wave (LAPW)
method,seeband structure calculations,
139
linearised muffin tin orbitals (LMTO) method,
seeband structure calculations, 164
linked-cell method,seemolecular dynamics
(MD), 204
liquid argon, 200 , 208
liquid helium, 107 , 372
load balancing, 553
local density approximation (LDA),seedensity
functional theory (DFT), 7
local density of states, 161
local energy,seequantum Monte Carlo (QMC),
374
local error estimator,seefinite element method
(FEM), 434
Local refinement,seefinite element method
(FEM), 436
Löwdin perturbation theory,seeperturbation
theory, 37
MacDonald’s theorem,seevariational calculus,
39
macro-pipelining model, 551
magnetic exponent, 346 , 347
Markov chain, 225 , 295 , 299 , 300 , 302 , 307 ,
309 , 311 , 334 , 382 , 384 , 385 , 486
mask register, 545
master equation, 301 , 365 , 381 , 382 , 486
master–slave paradigm, 550
matrix diagonalisation, 31 , 32 , 41 , 64 , 134 , 293 ,
352 , 373 , 595
Maxwell velocity distribution, 201 , 208 , 224 ,
250 , 485 , 610
mechanical average, 175 , 316 , 317 , 338
memory banks, 543
mesoscopic physics, 288
message passing, 547 , 550
microcanonical(NVE)ensemble,seeensemble
theory, 171
midpoint rule, 440 , 572
minimal basis,seebasis sets, 67
minimum image convention, 203 , 209 , 241 ,
243 , 482
Minkowski metric, 468 , 471 , 512
modified Bessel function, 518 , 536
molecular dynamics (MD), 3 – 5 , 8 – 10 , 170 , 175 ,
180 , 186 , 192 , 197 – 201 , 210 , 211 , 214 ,
224 , 232 , 251 , 253 , 265 , 266 , 269 , 272 ,
278 , 284 , 285 , 288 , 293 , 310 , 330 , 332 ,
334 , 336 , 424 , 440 , 449 , 485 , 524 , 552 ,
572 , 573 , 605
CS 2 molecule, 238 , 239
Anderse thermostat method, 225 , 227 , 255 ,
486 , 485 , 509
cell method, 205 , 253
molecular systems, 89 , 150 , 187 , 232 , 310
nitrogen molecule, 234 , 237 , 239 , 255
nonequilibrium molecular dynamics
(NEMD), 252
Nosé–Hoover thermostat, 227 , 231 , 257 , 283 ,
286
partial constraints, 240
particle–mesh (PM) method, 244
particle–particle (PP)method, 244
particle–particle/particle–mesh (P^3 M)
method, 245
rigid molecules, 234 , 237 , 239 , 240
SHAKE, 241 , 271 , 280
molecuar orbitals,seebasis sets, 65
molecular systems,seemolecular dynamics
(MD), 44
momentum tensor,seefluid dynamics, 451
Monte Carlo (MC), 551
Barker algorithm
direct Monte Carlo, 295
generalised Metropolis method, 303 , 335 , 392
Gibbs ensemble method, 316
heat-bath algorithm, 334 , 408 , 409 , 480 , 483 ,
519 , 524 , 526
importance sampling, 392 , 393
integration, 295 – 298
Metropolis method, 299 , 303 , 307 – 310 , 321 ,
491
heat-bath algorithm, 483
importance sampling, 299 , 392
integration, stratified, 298
pruned-enriched Rosenbluth method
(PERM), 322
replica exchange Monte Carlo, 325 , 327
simulated annealing, 269 , 329
simulated tempering, 337
Rosenbluth algorithm, 321 – 323
Widom’s particle insertion method, 318
Wolff’s cluster algorithm, 500 , 504
Wolff’s method, 496
Morse potential, 264 , 265 , 602
muffin tin approximation,seeband structure
calculations, 136