Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Chebyshev polynomial filtered subspace iteration in the Discontinuous
  Galerkin method for large-scale electronic structure calculations   The Discontinuous Galerkin (DG) electronic structure method employs an
adaptive local basis (ALB) set to solve the Kohn-Sham equations of density
functional theory (DFT) in a discontinuous Galerkin framework. The adaptive
local basis is generated on-the-fly to capture the local material physics, and
can systematically attain chemical accuracy with only a few tens of degrees of
freedom per atom. A central issue for large-scale calculations, however, is the
computation of the electron density (and subsequently, ground state properties)
from the discretized Hamiltonian in an efficient and scalable manner. We show
in this work how Chebyshev polynomial filtered subspace iteration (CheFSI) can
be used to address this issue and push the envelope in large-scale materials
simulations in a discontinuous Galerkin framework. We describe how the subspace
filtering steps can be performed in an efficient and scalable manner using a
two-dimensional parallelization scheme, thanks to the orthogonality of the DG
basis set and block-sparse structure of the DG Hamiltonian matrix. The
on-the-fly nature of the ALBs requires additional care in carrying out the
subspace iterations. We demonstrate the parallel scalability of the DG-CheFSI
approach in calculations of large-scale two-dimensional graphene sheets and
bulk three-dimensional lithium-ion electrolyte systems. Employing 55,296
computational cores, the time per self-consistent field iteration for a sample
of the bulk 3D electrolyte containing 8,586 atoms is 90 seconds, and the time
for a graphene sheet containing 11,520 atoms is 75 seconds.

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The categories of this paper are: hep-ph
12
The categories of this paper are: nucl-th
1
The categories of this paper are: cs
30
The categories of this paper are: q-alg
23
The categories of this paper are: solv-int
6
The categories of this paper are: astro-ph
10
The categories of this paper are: q-bio
8
The categories of this paper are: hep-ex
33
The categories of this paper are: plasm-ph
31
The categories of this paper are: ao-sci
32
The categories of this paper are: atom-ph
7
The categories of this paper are: hep-th
35
The categories of this paper are: mtrl-th
2
The categories of this paper are: math
18
The categories of this paper are: econ
9
The categories of this paper are: nlin