250 Index
r
radial distribution function (RDF) 160
Raman 215
random initialization 153
random sampling 152, 154, 223–226, 229
random search 56
rare event 182
RbCl 199
RCSR 3, 5, 6, 10–12, 14, 20
reaction coordinate 187
real-number crystal 155
real-number representation 150
reconstructive 181
regrouping 32
regular net 5
representation 150
reticular chemistry 2, 5, 9, 24
reverse Monte Carlo method 94
ring net 4, 18, 19, 25
rocksalt 211
s
search space 150
second order 181
secondary building unit (SBU) 24
selection 149
selection rules 161–163
self-dual net 5, 7, 17
semiconductor 205
shifting 184
shooting 184
SIESTA code 151
SiH
4
173
silane 61
silane SiH
4
226
silicate structure types 175
silicon 62
silicon cluster 137, 142, 143
similarity criteria 161
simulated annealing 68, 71–77, 79–84, 86,
88–92, 94–98, 223, 225–229
SnP 213
sodium 167–170
softness 198
solid state 181
solution space 59, 60
sphere packing 3, 5, 18, 19
SrCO
3
175
stable stoichiometries of alloys
163
stannane SnH
4
226
steepest-descent path 30, 37
Stillinger-Weber silicon potential 43
stochastic exploration 77, 79, 81
stochastic quench 72, 74
stochastic search 57
stochastic selection 157
Stockmayer potential 41
stoichiometry 150, 163–164
stopping criteria 61
structural transformation 107–109, 114, 115,
120
structure determination 67, 79, 89, 91, 94, 95
structure prediction 68, 71, 75, 79–82, 84,
87, 90, 92, 94, 95, 97
structure representation 7, 8, 10, 11, 25, 58
subnet 2, 6, 14, 17
superconductivity 61
superhard graphite 171
supernet 2, 17
superposition approach 29
surviving structures 161
symmetry 194
Systre 10, 16
t
α-TlI 192
taboo search 77, 97
temperature cycling 76
temperature schedule 76, 96, 97
tetrahedral carbonate ions 175
Thomson problem 41
threshold algorithm 78, 79, 81, 84, 85
threshold value 152
tiling 3, 4, 7, 10
time scale problem 109, 110
TOPOS 10–12, 17
topotaxy 217
trajectory 184
trajectory space 184
transition mechanism 118, 126
transition path sampling 183
transition region 69, 71, 79, 85
transition state 29–32, 41, 44, 45
transitivity 4, 6, 16, 18
trapping 133, 134, 143
trial solution 58
Tsallis acceptance criterion
76
u
underlying net 8, 11, 16, 18–24
uninodal net 5, 15, 19, 20, 22
unit cell splitting 154–156
Universal Structure Predictor: Evolutionary
Xtallography (USPEX) 150
USPEX 162–164, 168, 171, 172, 175
USPEX algorithm 223–226, 228, 229