Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: A simple and accurate algorithm for path integral molecular dynamics
  with the Langevin thermostat   We introduce a novel simple algorithm for thermostatting path integral
molecular dynamics (PIMD) with the Langevin equation. The staging
transformation of path integral beads is employed for demonstration. The
optimum friction coefficients for the staging modes in the free particle limit
are used for all systems. In comparison to the path integral Langevin equation
(PILE) thermostat, the new algorithm exploits a different order of splitting
for the phase space propagator associated to the Langevin equation. While the
error analysis is made for both algorithms, they are also employed in the PIMD
simulations of three realistic systems (the H2O molecule, liquid para-hydrogen,
and liquid water) for comparison. It is shown that the new thermostat increases
the time interval of PIMD by a factor of 4~6 or more for achieving the same
accuracy. In addition, supplemental material shows the error analysis made for
the algorithms when the normal-mode transformation of path integral beads is
used.

20
The categories of this paper are: acc-phys
36
The categories of this paper are: cmp-lg
27
The categories of this paper are: comp-gas
2
The categories of this paper are: math
21
The categories of this paper are: adap-org
34
The categories of this paper are: chem-ph
5
The categories of this paper are: gr-qc
26
The categories of this paper are: bayes-an
25
The categories of this paper are: patt-sol
23
The categories of this paper are: solv-int
9
The categories of this paper are: nlin
33
The categories of this paper are: plasm-ph
16
The categories of this paper are: stat
29
The categories of this paper are: funct-an
37
The categories of this paper are: supr-con
11
The categories of this paper are: hep-lat