Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Simulation of quantum zero-point effects in water using a
  frequency-dependent thermostat   Molecules like water have vibrational modes with a zero-point energy well
above room temperature. As a consequence, classical molecular dynamics
simulations of their liquids largely underestimate the energy of modes with a
higher zero-point temperature, which translates into an underestimation of
covalent interatomic distances due to anharmonic effects. Zero-point effects
can be recovered using path integral molecular dynamics simulations, but these
are computationally expensive, making their combination with ab initio
molecular dynamics simulations a challenge. As an alternative to path integral
methods, from a computationally simple perspective, one would envision the
design of a thermostat capable of equilibrating and maintaining the different
vibrational modes at their corresponding zero-point temperatures. Recently,
Ceriotti et al. (Phys. Rev. Lett. 102 020601 (2009)) introduced a framework to
use a custom-tailored Langevin equation with correlated noise that can be used
to include quantum fluctuations in classical molecular dynamics simulations.
Here we show that it is possible to use the generalized Langevin equation with
suppressed noise in combination with Nose-Hoover thermostats to efficiently
impose a zero-point temperature on independent modes in liquid water. Using our
simple and inexpensive method, we achieve excellent agreement for all atomic
pair correlation functions compared to the path integral molecular dynamics
simulation.

26
The categories of this paper are: bayes-an
1
The categories of this paper are: cs
37
The categories of this paper are: supr-con
7
The categories of this paper are: hep-th
31
The categories of this paper are: ao-sci
36
The categories of this paper are: cmp-lg
10
The categories of this paper are: q-bio
21
The categories of this paper are: adap-org
23
The categories of this paper are: solv-int
9
The categories of this paper are: nlin
13
The categories of this paper are: quant-ph
14
The categories of this paper are: math-ph
20
The categories of this paper are: acc-phys
29
The categories of this paper are: funct-an
24
The categories of this paper are: dg-ga
5
The categories of this paper are: gr-qc