Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Fully analytic implementation of density functional theory for efficient
  calculations on large molecules   Fullerene like cages and naonotubes of carbon and other inorganic materials
are currently under intense study due to their possible technological
applications. First principle simulations of these materials are
computationally challenging due to large number of atoms. We have recently
developed a fast, variational and fully analytic density functional theory
(ADFT) based model that allows study of systems larger than those that can be
studied using existing density functional models. Using polarized Gaussian
basis sets (6-311G**) and ADFT, we optimize geometries of large fullerenes,
fullerene-like cages and nanotubes of carbon, boron nitride, and aluminum
nitride containing more than two thousand atoms. The calculation of C2160 using
nearly 39000 orbital basis functions is the largest calculation on any isolated
molecule reported to-date at this level of theory, and it includes full
geometry optimization. The electronic structure related properties of the
inorganic cages and other carbon fulerenes have been studied.

34
The categories of this paper are: chem-ph
24
The categories of this paper are: dg-ga
7
The categories of this paper are: hep-th
36
The categories of this paper are: cmp-lg
9
The categories of this paper are: nlin
10
The categories of this paper are: q-bio
28
The categories of this paper are: alg-geom
16
The categories of this paper are: stat
13
The categories of this paper are: quant-ph
25
The categories of this paper are: patt-sol
35
The categories of this paper are: mtrl-th
14
The categories of this paper are: math-ph
1
The categories of this paper are: cs
19
The categories of this paper are: eess
22
The categories of this paper are: chao-dyn
6
The categories of this paper are: astro-ph