Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: First-principles calculation method and its applications for
  two-dimensional materials   We present details of our effective computational methods based on the
real-space finite-difference formalism to elucidate electronic and magnetic
properties of the two-dimensional (2D) materials within the framework of the
density functional theory. The real-space finite-difference formalism enables
us to treat truly 2D computational models by imposing individual boundary
condition on each direction. The formulae for practical computations under the
boundary conditions specific to the 2D materials are derived and the electronic
band structures of 2D materials are demonstrated using the proposed method.
Additionally, we introduce other first-principles works on the MoS2 monolayer
focusing on the modulation of electronic and magnetic properties originating
from lattice defects.

0
The categories of this paper are: hep-ph
37
The categories of this paper are: supr-con
2
The categories of this paper are: math
26
The categories of this paper are: bayes-an
15
The categories of this paper are: nucl-ex
35
The categories of this paper are: mtrl-th
12
The categories of this paper are: nucl-th
23
The categories of this paper are: solv-int
34
The categories of this paper are: chem-ph
21
The categories of this paper are: adap-org
3
The categories of this paper are: physics
32
The categories of this paper are: atom-ph
9
The categories of this paper are: nlin
36
The categories of this paper are: cmp-lg
22
The categories of this paper are: chao-dyn
17
The categories of this paper are: q-fin