Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Comparative classical and ab initio Molecular Dynamics study of molten
  and glassy germanium dioxide   A Molecular Dynamics (MD) study of static and dynamic properties of molten
and glassy germanium dioxide is presented. The interactions between the atoms
are modelled by the classical pair potential proposed by Oeffner and Elliott
(OE) [Oeffner R D and Elliott S R 1998, Phys. Rev. B, 58, 14791]. We compare
our results to experiments and previous simulations. In addition, an ab initio
method, the so-called Car-Parrinello Molecular Dynamics (CPMD), is applied to
check the accuracy of the structural properties, as obtained by the classical
MD simulations with the OE potential. As in a similar study for SiO2, the
structure predicted by CPMD is only slightly softer than that resulting from
the classical MD. In contrast to earlier simulations, both the static structure
and dynamic properties are in very good agreement with pertinent experimental
data. MD simulations with the OE potential are also used to study the
relaxation dynamics. As previously found for SiO2, for high temperatures the
dynamics of molten GeO2 is compatible with a description in terms of mode
coupling theory.

7
The categories of this paper are: hep-th
36
The categories of this paper are: cmp-lg
2
The categories of this paper are: math
25
The categories of this paper are: patt-sol
14
The categories of this paper are: math-ph
9
The categories of this paper are: nlin
10
The categories of this paper are: q-bio
35
The categories of this paper are: mtrl-th
5
The categories of this paper are: gr-qc
13
The categories of this paper are: quant-ph
0
The categories of this paper are: hep-ph
22
The categories of this paper are: chao-dyn
34
The categories of this paper are: chem-ph
28
The categories of this paper are: alg-geom
21
The categories of this paper are: adap-org
12
The categories of this paper are: nucl-th