Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: The electronic structure of liquid water within density functional
  theory   In the last decade, computational studies of liquid water have mostly
concentrated on ground state properties. However recent spectroscopic
measurements have been used to infer the structure of water, and the
interpretation of optical and x-ray spectra requires accurate theoretical
models of excited electronic states, not only of the ground state. To this end,
we investigate the electronic properties of water at ambient conditions using
ab initio density functional theory within the generalized gradient
approximation (DFT/GGA), focussing on the unoccupied subspace of Kohn-Sham
eigenstates. We generate long (250 ps) classical trajectories for large
supercells, up to 256 molecules, from which uncorrelated configurations of
water molecules are extracted for use in DFT/GGA calculations of the electronic
structure. We find that the density of occupied states of this molecular liquid
is well described with 32 molecule supercells using a single k-point (k = 0) to
approximate integration over the first Brillouin zone. However, the description
of the density of unoccupied states (u-EDOS) is sensitive to finite size
effects. Small, 32 molecule supercell calculations, using Gamma-the point
approximation, yield a spuriously isolated state above the Fermi level.
Nevertheless, the more accurate u-EDOS of large, 256 molecule supercells may be
reproduced using smaller supercells and increased k-point sampling. This
indicates that the electronic structure of molecular liquids like water is
relatively insensitive to the long-range disorder in the molecular structure.
These results have important implications for efficiently increasing the
accuracy of spectral calculations for water and other molecular liquids.

6
The categories of this paper are: astro-ph
29
The categories of this paper are: funct-an
14
The categories of this paper are: math-ph
2
The categories of this paper are: math
18
The categories of this paper are: econ
8
The categories of this paper are: hep-ex
27
The categories of this paper are: comp-gas
0
The categories of this paper are: hep-ph
12
The categories of this paper are: nucl-th
32
The categories of this paper are: atom-ph
5
The categories of this paper are: gr-qc
11
The categories of this paper are: hep-lat
22
The categories of this paper are: chao-dyn
26
The categories of this paper are: bayes-an
16
The categories of this paper are: stat
28
The categories of this paper are: alg-geom