248 Index
d
damped molecular dynamics 59
decoration 9
defects 62
deluge algorithm 78
Demon algorithm 77
density functional theory 61, 142
disconnectivity graph 30–32, 34, 35, 39, 42,
43, 45
domain 194
double funnel 35
dual net 3–5, 17
e
earth’s carbon cycle 175
edge net 4, 18, 25
edge-transitive net 17, 19
eigenvector-following 30a
‘‘jellium’’ model 172
embedding 2, 3, 5, 10–16, 18, 22, 23
empirical potential 64
energy landscape 59, 67, 68, 70–73, 78,
80–82, 84, 86, 88, 90, 91, 93–98, 159, 171
entangled net 3
entropic stabilization 70
entropy 56
EPINET 7, 11, 13, 14
equilibration time 69
ergodicity 197
ergodicity search algorithm 68
escape time 69, 79
evolutionary algorithms 147–149, 152, 159
expansion 9
f
Fe–Mg system 163
fingerprint function 159–161, 224
fingerprint theory 161, 224
finite-time thermodynamics 76
first generation, initialization of 152–156
fitness function 149–150
fitness rank 157
fluorite 202
free energy 55
free energy disconnectivity graph
32
free energy landscapes 150, 164
Frenkel defect 204
frustration 33
funnel 153, 154, 158, 161
g
GaN 210
GeAs 213
GeH
4
173, 174
generalized barrier 71, 98
generalized gradient approximation (GGA)
164, 224
genetic algorithms 39
GeS 197
glass transition 44
global exploration 67, 68, 82, 84, 92
global minimum 56
global optimization 68, 72, 73, 75, 79, 81, 83,
84, 86, 88–92, 94–97
GMIN 37, 39
gold cluster 143
growth 181
GULP code 151, 224
h
(H
2
O)
20
33, 39
H
6
C
2
O
6
175
H
6
Si
2
O
7
175
halting criteria 158–159
hardness 198
heredity operator 149, 156, 161
heuristics 147
hierarchical approach 97, 98
high pressure 56, 61
hP4 phase of sodium 168, 169
HR-TEM 206
hydrogen-rich compounds 173
hysteresis 181, 186, 206, 207, 211, 214
i
icosahedral aluminum clusters 172
icosahedral B
12
clusters 166
infinite graph 2
InN 211
inorganic crystal structure prediction, blind
tests for 223–230
insulators by metal alloying 172–173
interface 191
interpenetrating net 3, 8
interstitial charge localization in sodium
170
intrinsic dimensionality, of the energy
landscapes 151–153
inverse problem 55
iterative approach, for calculating lowest
energy structure 226–228
k
KBr 198
KCl 197
KF 196
kinetic transition network 30