Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Non-perturbative embedding of local defects in crystalline materials   We present a new variational model for computing the electronic first-order
density matrix of a crystalline material in presence of a local defect. A
natural way to obtain variational discretizations of this model is to expand
the difference Q between the density matrix of the defective crystal and the
density matrix of the perfect crystal, in a basis of precomputed maximally
localized Wannier functions of the reference perfect crystal. This approach can
be used within any semi-empirical or Density Functional Theory framework.

19
The categories of this paper are: eess
22
The categories of this paper are: chao-dyn
9
The categories of this paper are: nlin
16
The categories of this paper are: stat
27
The categories of this paper are: comp-gas
23
The categories of this paper are: solv-int
36
The categories of this paper are: cmp-lg
15
The categories of this paper are: nucl-ex
28
The categories of this paper are: alg-geom
12
The categories of this paper are: nucl-th
13
The categories of this paper are: quant-ph
34
The categories of this paper are: chem-ph
24
The categories of this paper are: dg-ga
25
The categories of this paper are: patt-sol
0
The categories of this paper are: hep-ph
35
The categories of this paper are: mtrl-th