Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Unsupervised landmark analysis for jump detection in molecular dynamics
  simulations   Molecular dynamics is a versatile and powerful method to study diffusion in
solid-state ionic conductors, requiring minimal prior knowledge of equilibrium
or transition states of the system's free energy surface. However, the analysis
of trajectories for relevant but rare events, such as a jump of the diffusing
mobile ion, is still rather cumbersome, requiring prior knowledge of the
diffusive process in order to get meaningful results. In this work, we present
a novel approach to detect the relevant events in a diffusive system without
assuming prior information regarding the underlying process. We start from a
projection of the atomic coordinates into a landmark basis to identify the
dominant features in a mobile ion's environment. Subsequent clustering in
landmark space enables a discretization of any trajectory into a sequence of
distinct states. As a final step, the use of the smooth overlap of atomic
positions descriptor allows distinguishing between different environments in a
straightforward way. We apply this algorithm to ten Li-ionic systems and
conduct in-depth analyses of cubic Li$_{7}$La$_{3}$Zr$_{2}$O$_{12}$, tetragonal
Li$_{10}$GeP$_{2}$S$_{12}$, and the $\beta$-eucryptite LiAlSiO$_{4}$. We
compare our results to existing methods, underscoring strong points,
weaknesses, and insights into the diffusive behavior of the ionic conduction in
the materials investigated.

31
The categories of this paper are: ao-sci
16
The categories of this paper are: stat
22
The categories of this paper are: chao-dyn
20
The categories of this paper are: acc-phys
24
The categories of this paper are: dg-ga
1
The categories of this paper are: cs
27
The categories of this paper are: comp-gas
11
The categories of this paper are: hep-lat
36
The categories of this paper are: cmp-lg
18
The categories of this paper are: econ
26
The categories of this paper are: bayes-an
37
The categories of this paper are: supr-con
33
The categories of this paper are: plasm-ph
3
The categories of this paper are: physics
0
The categories of this paper are: hep-ph
32
The categories of this paper are: atom-ph