Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Metashooting: A Novel Tool for Free Energy Reconstruction from
  Polymorphic Phase Transition Mechanisms   We introduce a novel scheme for the mechanistic investigation of solid-solid
phase transitions, which we dub \textit{metashooting}. Combining transition
path sampling molecular dynamics and metadynamics, this scheme allows for both
a complete mechanistic analysis and a detailed mapping of the free energy
surface. This is illustrated by performing \textit{metashooting} calculations
on the pressure-induced B4/B3 $\rightarrow$ B1 phase transition in ZnO. The
resulting free energy map helps to clarify the role of intermediate
configurations along this activated process and the competition between
different mechanistic regimes with superior accuracy. We argue that
\textit{metashooting} can be efficiently applied to a broader class of
activated processes

2
The categories of this paper are: math
6
The categories of this paper are: astro-ph
26
The categories of this paper are: bayes-an
25
The categories of this paper are: patt-sol
28
The categories of this paper are: alg-geom
19
The categories of this paper are: eess
30
The categories of this paper are: q-alg
36
The categories of this paper are: cmp-lg
13
The categories of this paper are: quant-ph
9
The categories of this paper are: nlin
10
The categories of this paper are: q-bio
32
The categories of this paper are: atom-ph
31
The categories of this paper are: ao-sci
21
The categories of this paper are: adap-org
18
The categories of this paper are: econ
33
The categories of this paper are: plasm-ph