Index
ab initio method,seeelectronic structure
calculations, 293
Adams’ formula, 578
aluminium,seeband structure, 126
Amdahl’s law, 547
Andersen methods,seemolecular
dynamics(MD), 226
antisymmetric wave function, 49
Ashcroft empty-core pseudopotential,seeband
structure calculations, 146
asymptotic freedom,seequantum
chromodynamics (QCD) and quarks,
518
atomic units, 125 , 137 , 148 , 151 , 158
augmented plane wave (APW) method,see
band structure calculations, 122 , 168
back-substitution, 582 , 593 , 594
back-tracking, 494
band gap,seeband structure, 104
band structure, 104 , 123 , 126 , 130 , 131 , 133 ,
134 , 142 , 145 , 148 , 163 , 169
aluminium, 128
band gap, 115 , 121 , 127 , 130 , 148
copper, 142 , 144
band structure calculations, 130
augmented plane wave(APW)method,
136
linearised muffin tin Orbitals (LMTO)
method, 169
muffin tin approximation, 136
pseudopotential method
Ashcroft pseudopotential
energy-independent pseudopotential, 143 ,
146 , 149 , 150 , 164
orthogonality hole, 150
pseudopotential methods, 122 , 135 , 136 , 145 ,
146 , 163 , 168
real space method, 126
tight-binding (TB) approximation, 127
Barker algorithm,seeMonte Carlo, 303
Barnes–Hut algorithm, 245
basin of attraction, 328
basis sets, 37 , 61 , 68 , 71 , 130 , 135 , 136 , 148 ,
274 , 288 , 354 , 359
contracted, 68
Gaussian type orbitals (GTO), 65 – 68 , 73
Gaussian product theorem, 66 , 74 , 76
linear combination of atomic orbitals,
(LCAO), 65 , 127
minimal, 67 , 173 , 269 , 368
molecular orbitals (MO), 65 , 66
palarisation orbitals
Slater type orbitals (STO), 67 , 130 , 88
Bethe–Salpeter method, 108
binary hypercube, 547
binary systems,seefluid dynamics, 448
binding energy, 168
Bloch state, 128 , 135 , 165 , 353
Bloch theorem, 125
body-centred cubic,seecrystal lattices, 123
Boltzmann equation, 449 , 452 , 455 , 460
Born approximation,seequantum scattering, 27
Born–Oppenheimer approximation, 43 , 45 , 46 ,
79 , 80 , 134 , 263 , 269
boundary value problem, 579 , 583 , 584 , 588 ,
604
Bragg planes, 127
branching process,seequantum Monte Carlo
(QMC), 392
Bravais lattice, 124 , 130
Brent’s method, 562 , 565
Bulirsch–Stoer method, 579cache memory, 543
cache trashing, 544
Campbell–Baker–Hausdorff commutator
formula, 221 , 383
canonical ensemble,seeensemble theory, 466
Car–Parrinello method,seequantum molecular
dynamics (QMD), 485
carbon nanotubes, 126 , 130 , 132 , 133 , 443613