Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Evolutionary Metadynamics: a Novel Method to Predict Crystal Structures   A novel method for crystal structure prediction, based on metadynamics and
evolutionary algorithms, is presented here. This technique can be used to
produce efficiently both the ground state and metastable states easily
reachable from a reasonable initial structure. We use the cell shape as
collective variable and evolutionary variation operators developed in the
context of the USPEX method [Oganov, Glass, \textit{J. Chem. Phys.}, 2006,
\textbf{124}, 244704; Lyakhov \textit{et al., Comp. Phys. Comm.}, 2010,
\textbf{181}, 1623; Oganov \textit{et al., Acc. Chem. Res.}, 2011, \textbf{44},
227] to equilibrate the system as a function of the collective variables. We
illustrate how this approach helps one to find stable and metastable states for
Al$_2$SiO$_5$, SiO$_2$, MgSiO$_3$, and carbon. Apart from predicting crystal
structures, the new method can also provide insight into mechanisms of phase
transitions.

11
The categories of this paper are: hep-lat
17
The categories of this paper are: q-fin
1
The categories of this paper are: cs
24
The categories of this paper are: dg-ga
3
The categories of this paper are: physics
15
The categories of this paper are: nucl-ex
26
The categories of this paper are: bayes-an
18
The categories of this paper are: econ
29
The categories of this paper are: funct-an
6
The categories of this paper are: astro-ph
8
The categories of this paper are: hep-ex
32
The categories of this paper are: atom-ph
9
The categories of this paper are: nlin
35
The categories of this paper are: mtrl-th
30
The categories of this paper are: q-alg
16
The categories of this paper are: stat