Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Density functional calculation of many-electron systems in cartesian
  coordinate grid   A recently developed density functional method, within Hohenberg-Kohn-Sham
framework, is used for faithful description of atoms, molecules in Cartesian
coordinate grid, by using an LCAO-MO ansatz. Classical Coulomb potential is
obtained by means of a Fourier convolution technique. All two-body potentials
(including exchange-correlation (XC)) are constructed directly on real grid,
while their corresponding matrix elements are computed from numerical
integration. Detailed systematic investigation is made for a representative set
of atoms/molecules through a number of properties like total energies,
component energies, ionization energies, orbital energies, etc. Two nonlocal XC
functionals (FT97 and PBE) are considered for pseudopotential calculation of 35
species while preliminary all-electron results are reported for 6 atoms using
the LDA XC density functional. Comparison with literature results, wherever
possible, exhibits near-complete agreement. This offers a simple efficient
route towards accurate reliable calculation of many-electron systems in the
Cartesian grid. Future prospect of this method is also discussed.

2
The categories of this paper are: math
34
The categories of this paper are: chem-ph
29
The categories of this paper are: funct-an
26
The categories of this paper are: bayes-an
33
The categories of this paper are: plasm-ph
21
The categories of this paper are: adap-org
9
The categories of this paper are: nlin
8
The categories of this paper are: hep-ex
12
The categories of this paper are: nucl-th
32
The categories of this paper are: atom-ph
24
The categories of this paper are: dg-ga
7
The categories of this paper are: hep-th
5
The categories of this paper are: gr-qc
10
The categories of this paper are: q-bio
6
The categories of this paper are: astro-ph
19
The categories of this paper are: eess