Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: An observable for vacancy characterization and diffusion in crystals   To locate the position and characterize the dynamics of a vacancy in a
crystal, we propose to represent it by the ground state density of a quantum
probe quasi-particle for the Hamiltonian associated to the potential energy
field generated by the atoms in the sample. In this description, the h^2/2mu
coefficient of the kinetic energy term is a tunable parameter controlling the
density localization in the regions of relevant minima of the potential energy
field. Based on this description, we derive a set of collective variables that
we use in rare event simulations to identify some of the vacancy diffusion
paths in a 2D crystal. Our simulations reveal, in addition to the simple and
expected nearest neighbor hopping path, a collective migration mechanism of the
vacancy. This mechanism involves several lattice sites and produces a long
range migration of the vacancy. Finally, we also observed a vacancy induced
crystal reorientation process.

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The categories of this paper are: dg-ga
16
The categories of this paper are: stat
13
The categories of this paper are: quant-ph
3
The categories of this paper are: physics
0
The categories of this paper are: hep-ph
28
The categories of this paper are: alg-geom
17
The categories of this paper are: q-fin
35
The categories of this paper are: mtrl-th
6
The categories of this paper are: astro-ph
9
The categories of this paper are: nlin
1
The categories of this paper are: cs
5
The categories of this paper are: gr-qc
34
The categories of this paper are: chem-ph
8
The categories of this paper are: hep-ex
21
The categories of this paper are: adap-org
20
The categories of this paper are: acc-phys