Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Electronic structure interpolation via atomic orbitals   We present an efficient scheme for accurate electronic structure
interpolations based on the systematically improvable optimized atomic
orbitals. The atomic orbitals are generated by minimizing the spillage value
between the atomic basis calculations and the converged plane wave basis
calculations on some coarse $k$-point grid. They are then used to calculate the
band structure of the full Brillouin zone using the linear combination of
atomic orbitals (LCAO) algorithms. We find that usually 16 -- 25 orbitals per
atom can give an accuracy of about 10 meV compared to the full {\it ab initio}
calculations. The current scheme has several advantages over the existing
interpolation schemes. The scheme is easy to implement and robust which works
equally well for metallic systems and systems with complex band structures.
Furthermore, the atomic orbitals have much better transferability than the
Shirley's basis and Wannier functions, which is very useful for the
perturbation calculations.

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The categories of this paper are: mtrl-th
19
The categories of this paper are: eess
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The categories of this paper are: atom-ph
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The categories of this paper are: cmp-lg
8
The categories of this paper are: hep-ex
21
The categories of this paper are: adap-org
26
The categories of this paper are: bayes-an
11
The categories of this paper are: hep-lat
25
The categories of this paper are: patt-sol
28
The categories of this paper are: alg-geom
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The categories of this paper are: ao-sci
10
The categories of this paper are: q-bio
3
The categories of this paper are: physics
22
The categories of this paper are: chao-dyn
0
The categories of this paper are: hep-ph
14
The categories of this paper are: math-ph