Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Real-space method for first-principles electron-transport calculations:
  self-energy terms of electrodes for large systems   We present a fast and stable numerical technique to obtain the self-energy
terms of electrodes for first-principles electron-transport calculations.
Although first-principles calculations based on the real-space
finite-difference method are advantageous for execution on massively parallel
computers, large-scale transport calculations are hampered by the computational
cost and numerical instability of the computation of the self-energy terms.
Using the orthogonal complement vectors of the space spanned by the generalized
Bloch waves that actually contribute to transport phenomena, the computational
accuracy of transport properties is significantly improved with a moderate
computational cost. To demonstrate the efficiency of the present technique, the
electron-transport properties of a Stone-Wales (SW) defect in graphene and
silicene are examined. The resonance scattering of the SW defect is observed in
the conductance spectrum of silicene since the $\sigma^\ast$ state of silicene
lies near the Fermi energy. In addition, we found that one conduction channel
is sensitive to a defect near the Fermi energy, while the other channel is
hardly affected. This characteristic behavior of the conduction channels is
interpreted in terms of the bonding network between the bilattices of the
honeycomb structure in the formation of the SW defect. The present technique
enables us to distinguish the different behaviors of the two conduction
channels in graphene and silicene owing to its excellent accuracy.

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The categories of this paper are: cs
30
The categories of this paper are: q-alg
32
The categories of this paper are: atom-ph
3
The categories of this paper are: physics
24
The categories of this paper are: dg-ga
34
The categories of this paper are: chem-ph
16
The categories of this paper are: stat
11
The categories of this paper are: hep-lat
13
The categories of this paper are: quant-ph
6
The categories of this paper are: astro-ph
17
The categories of this paper are: q-fin
12
The categories of this paper are: nucl-th
31
The categories of this paper are: ao-sci
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The categories of this paper are: chao-dyn
5
The categories of this paper are: gr-qc
7
The categories of this paper are: hep-th