Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Inexpensive modelling of quantum dynamics using path integral
  generalized Langevin equation thermostats   The properties of molecules and materials containing light nuclei are
affected by their quantum mechanical nature. Modelling these quantum nuclear
effects accurately requires computationally demanding path integral techniques.
Considerable success has been achieved in reducing the cost of such simulations
by using generalized Langevin dynamics to induce frequency-dependent
fluctuations. Path integral generalized Langevin equation methods, however,
have this far been limited to the study of static, thermodynamic properties due
to the large perturbation to the system's dynamics induced by the aggressive
thermostatting. Here we introduce a post-processing scheme, based on analytical
estimates of the dynamical perturbation induced by the generalized Langevin
dynamics, that makes it possible to recover meaningful time correlation
properties from a thermostatted trajectory. We show that this approach yields
spectroscopic observables for model and realistic systems which have an
accuracy comparable to much more demanding approximate quantum dynamics
techniques based on full path integral simulations.

32
The categories of this paper are: atom-ph
1
The categories of this paper are: cs
4
The categories of this paper are: cond-mat
16
The categories of this paper are: stat
18
The categories of this paper are: econ
35
The categories of this paper are: mtrl-th
36
The categories of this paper are: cmp-lg
20
The categories of this paper are: acc-phys
30
The categories of this paper are: q-alg
11
The categories of this paper are: hep-lat
7
The categories of this paper are: hep-th
29
The categories of this paper are: funct-an
23
The categories of this paper are: solv-int
14
The categories of this paper are: math-ph
28
The categories of this paper are: alg-geom
31
The categories of this paper are: ao-sci