Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: On-site approximation for spin-orbit coupling in LCAO density functional
  methods   We propose a computational method that simplifies drastically the inclusion
of spin-orbit interaction in density functional theory implemented on localised
atomic orbital basis sets. Our method is based on a well-known procedure for
obtaining pseudopotentials from atomic relativistic 'ab initio' calculations
and on an on-site approximation for the spin-orbit matrix elements. We have
implemented the technique in the SIESTA code, and we show that it provides
accurate results for the overall band structure and splittings of group IV and
III-IV semiconductors as well as for 5d metals.

22
The categories of this paper are: chao-dyn
15
The categories of this paper are: nucl-ex
12
The categories of this paper are: nucl-th
14
The categories of this paper are: math-ph
13
The categories of this paper are: quant-ph
33
The categories of this paper are: plasm-ph
2
The categories of this paper are: math
21
The categories of this paper are: adap-org
29
The categories of this paper are: funct-an
37
The categories of this paper are: supr-con
3
The categories of this paper are: physics
18
The categories of this paper are: econ
25
The categories of this paper are: patt-sol
35
The categories of this paper are: mtrl-th
7
The categories of this paper are: hep-th
28
The categories of this paper are: alg-geom