Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Linear Algebra and Charge Self-consistent Tight-binding Method for
  Large-scale Electronic Structure Calculations   We review our recently developed electronic structure calculation methods
used for the dynamics of large-scale solids or liquids with an efficient
algorithm for large scale simultaneous linear equations. The electronic
structure calculation method is the `atomic superposition and electron
delocalization molecular orbitals theory' (ASED), using the Mulliken charge
density. Very crucial algorithm is the generalized shifted COCG (conjugate
orthogonal conjugate gradient) method based on the Krylov subspace extended to
non-orthogonal basis set. The most important techniques for applications are
the shifted equation and the seed switching method, which make the
computational cost be reduced much. We, then, present some applications to
electronic structure calculations with MD simulation. The applications are
given to the fracture propagation in nano-scale Si crystals and the proton
transfer in water.

33
The categories of this paper are: plasm-ph
20
The categories of this paper are: acc-phys
11
The categories of this paper are: hep-lat
35
The categories of this paper are: mtrl-th
1
The categories of this paper are: cs
23
The categories of this paper are: solv-int
30
The categories of this paper are: q-alg
29
The categories of this paper are: funct-an
25
The categories of this paper are: patt-sol
14
The categories of this paper are: math-ph
27
The categories of this paper are: comp-gas
8
The categories of this paper are: hep-ex
19
The categories of this paper are: eess
15
The categories of this paper are: nucl-ex
10
The categories of this paper are: q-bio
6
The categories of this paper are: astro-ph