Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: NVU dynamics. I. Geodesic motion on the constant-potential-energy
  hypersurface   An algorithm is derived for computer simulation of geodesics on the constant
potential-energy hypersurface of a system of N classical particles. First, a
basic time-reversible geodesic algorithm is derived by discretizing the
geodesic stationarity condition and implementing the constant potential energy
constraint via standard Lagrangian multipliers. The basic NVU algorithm is
tested by single-precision computer simulations of the Lennard-Jones liquid.
Excellent numerical stability is obtained if the force cutoff is smoothed and
the two initial configurations have identical potential energy within machine
precision. Nevertheless, just as for NVE algorithms, stabilizers are needed for
very long runs in order to compensate for the accumulation of numerical errors
that eventually lead to "entropic drift" of the potential energy towards higher
values. A modification of the basic NVU algorithm is introduced that ensures
potential-energy and step-length conservation; center-of-mass drift is also
eliminated. Analytical arguments confirmed by simulations demonstrate that the
modified NVU algorithm is absolutely stable. Finally, simulations show that the
NVU algorithm and the standard leap-frog NVE algorithm have identical radial
distribution functions for the Lennard-Jones liquid.

30
The categories of this paper are: q-alg
3
The categories of this paper are: physics
33
The categories of this paper are: plasm-ph
6
The categories of this paper are: astro-ph
20
The categories of this paper are: acc-phys
7
The categories of this paper are: hep-th
14
The categories of this paper are: math-ph
5
The categories of this paper are: gr-qc
15
The categories of this paper are: nucl-ex
19
The categories of this paper are: eess
22
The categories of this paper are: chao-dyn
0
The categories of this paper are: hep-ph
35
The categories of this paper are: mtrl-th
31
The categories of this paper are: ao-sci
18
The categories of this paper are: econ
25
The categories of this paper are: patt-sol