Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Appraisal of the realistic accuracy of Molecular dynamics of high
  pressure hydrogen   Molecular dynamics is a powerful method for studying the behaviour of
materials at high temperature. In practice, however, its effectiveness in
representing real systems is limited by the accuracy of the forces, finite size
effects, quantization, and equilibration methods. In this paper we report and
discuss some calculations carried out using molecular dynamics on high pressure
hydrogen, reviewing a number of sources of error. We find that the neglect of
zero-point vibrations is quantitively the largest. We show that simulations
using ab initio molecular dynamics with the PBE functional predict a large
stability field for the molecular Cmca-4 structure at pressures just above
those achieved in current experiments above the stability range of the mixed-
molecular layered Phase IV. However, the various errors in the simulation all
point towards a much smaller stability range, and the likelihood of a
non-molecular phase based on low-coordination networks or chains of atoms.

24
The categories of this paper are: dg-ga
3
The categories of this paper are: physics
28
The categories of this paper are: alg-geom
27
The categories of this paper are: comp-gas
5
The categories of this paper are: gr-qc
19
The categories of this paper are: eess
18
The categories of this paper are: econ
6
The categories of this paper are: astro-ph
21
The categories of this paper are: adap-org
22
The categories of this paper are: chao-dyn
36
The categories of this paper are: cmp-lg
2
The categories of this paper are: math
15
The categories of this paper are: nucl-ex
37
The categories of this paper are: supr-con
13
The categories of this paper are: quant-ph
23
The categories of this paper are: solv-int