Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Comparison of localization procedures for applications in crystal
  embedding   With the aim of future applications in quantum mechanical embedding in
extended systems such as crystals, we suggest a simple and computationally
efficient method which enables construction of a set of nonorthogonal highly
localized one-electron orbitals for periodic nonmetallic crystals which reflect
their chemical nature. The orbitals are also used to build up the Hartree-Fock
(HF) electron density of the entire crystals. The simplicity of the method
stems from the fact that it does not require usage and/or modification of
periodic electronic structure codes, and is instead based on the HF calculation
of a sequence of finite clusters with subsequent application of a localization
procedure to transform the HF canonical molecular orbitals. Two extreme cases
of chemical bonding, ionic (MgO crystal) and covalent (Si crystal), are
considered for which a number of known localization schemes are applied and
compared. With some modifications our method can also be applied to nonperiodic
nonmetallic systems as well.

1
The categories of this paper are: cs
34
The categories of this paper are: chem-ph
30
The categories of this paper are: q-alg
11
The categories of this paper are: hep-lat
35
The categories of this paper are: mtrl-th
5
The categories of this paper are: gr-qc
31
The categories of this paper are: ao-sci
27
The categories of this paper are: comp-gas
36
The categories of this paper are: cmp-lg
15
The categories of this paper are: nucl-ex
6
The categories of this paper are: astro-ph
26
The categories of this paper are: bayes-an
23
The categories of this paper are: solv-int
24
The categories of this paper are: dg-ga
12
The categories of this paper are: nucl-th
20
The categories of this paper are: acc-phys