Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Inelastic scattering of electrons in water from first-principles: cross
  sections and inelastic mean free path for use in Monte Carlo track-structure
  simulations of biological damage   Modelling the inelastic scattering of electrons in water is fundamental,
given their crucial role in biological damage. In Monte Carlo track-structure
codes used to assess biological damage, the energy loss function, from which
cross sections are extracted, is derived from different semi-empirical optical
models. Extrapolations are normally used to extend the available optical data
for $\textit{q}\neq0$. At low energies, results are sensitive to the
differences in the optical models used to extrapolate the energy loss function.
In this work, we present ab-initio linear-response time-dependent density
functional theory calculations of the energy loss function of liquid water. Our
results are in good agreement with experimental data both in the optical limit
and for finite values of the momentum transfer. Inelastic scattering cross
sections, inelastic mean free paths, and electronic stopping powers are also
presented in comparison with recent semi-empirical calculations and
experimental data. Moreover, we provide an in-depth analysis of the
contributions of different molecular orbitals, species, and orbital angular
momenta to the total energy loss function. Finally, we present
single-differential cross sections computed for each molecular orbital channel,
which should prove useful for Monte-Carlo track-structure simulations.

17
The categories of this paper are: q-fin
9
The categories of this paper are: nlin
8
The categories of this paper are: hep-ex
35
The categories of this paper are: mtrl-th
30
The categories of this paper are: q-alg
10
The categories of this paper are: q-bio
7
The categories of this paper are: hep-th
29
The categories of this paper are: funct-an
28
The categories of this paper are: alg-geom
37
The categories of this paper are: supr-con
14
The categories of this paper are: math-ph
6
The categories of this paper are: astro-ph
32
The categories of this paper are: atom-ph
25
The categories of this paper are: patt-sol
31
The categories of this paper are: ao-sci
11
The categories of this paper are: hep-lat