Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Rational Construction of Stochastic Numerical Methods for Molecular
  Sampling   In this article, we focus on the sampling of the configurational
Gibbs-Boltzmann distribution, that is, the calculation of averages of functions
of the position coordinates of a molecular $N$-body system modelled at constant
temperature. We show how a formal series expansion of the invariant measure of
a Langevin dynamics numerical method can be obtained in a straightforward way
using the Baker-Campbell-Hausdorff lemma. We then compare Langevin dynamics
integrators in terms of their invariant distributions and demonstrate a
superconvergence property (4th order accuracy where only 2nd order would be
expected) of one method in the high friction limit; this method, moreover, can
be reduced to a simple modification of the Euler-Maruyama method for Brownian
dynamics involving a non-Markovian (coloured noise) random process. In the
Brownian dynamics case, 2nd order accuracy of the invariant density is
achieved. All methods considered are efficient for molecular applications
(requiring one force evaluation per timestep) and of a simple form. In fully
resolved (long run) molecular dynamics simulations, for our favoured method, we
observe up to two orders of magnitude improvement in configurational sampling
accuracy for given stepsize with no evident reduction in the size of the
largest usable timestep compared to common alternative methods.

21
The categories of this paper are: adap-org
13
The categories of this paper are: quant-ph
29
The categories of this paper are: funct-an
32
The categories of this paper are: atom-ph
7
The categories of this paper are: hep-th
0
The categories of this paper are: hep-ph
5
The categories of this paper are: gr-qc
33
The categories of this paper are: plasm-ph
30
The categories of this paper are: q-alg
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The categories of this paper are: q-fin
27
The categories of this paper are: comp-gas
14
The categories of this paper are: math-ph
22
The categories of this paper are: chao-dyn
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The categories of this paper are: supr-con
31
The categories of this paper are: ao-sci
1
The categories of this paper are: cs