Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: GPGPU Acceleration of All-Electron Electronic Structure Theory Using
  Localized Numeric Atom-Centered Basis Functions   We present an implementation of all-electron density-functional theory for
massively parallel GPGPU-based platforms, using localized atom-centered basis
functions and real-space integration grids. Special attention is paid to domain
decomposition of the problem on non-uniform grids, which enables compute- and
memory-parallel execution across thousands of nodes for real-space operations,
e.g. the update of the electron density, the integration of the real-space
Hamiltonian matrix, and calculation of Pulay forces. To assess the performance
of our GPGPU implementation, we performed benchmarks on three different
architectures using a 103-material test set. We find that operations which rely
on dense serial linear algebra show dramatic speedups from GPGPU acceleration:
in particular, SCF iterations including force and stress calculations exhibit
speedups ranging from 4.5 to 6.6. For the architectures and problem types
investigated here, this translates to an expected overall speedup between 3-4
for the entire calculation (including non-GPU accelerated parts), for problems
featuring several tens to hundreds of atoms. Additional calculations for a
375-atom Bi$_2$Se$_3$ bilayer show that the present GPGPU strategy scales for
large-scale distributed-parallel simulations.

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The categories of this paper are: funct-an
33
The categories of this paper are: plasm-ph
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The categories of this paper are: mtrl-th
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The categories of this paper are: dg-ga
7
The categories of this paper are: hep-th
8
The categories of this paper are: hep-ex
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The categories of this paper are: bayes-an
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The categories of this paper are: nucl-ex
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The categories of this paper are: acc-phys
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The categories of this paper are: adap-org
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The categories of this paper are: q-fin
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The categories of this paper are: q-bio
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The categories of this paper are: alg-geom
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The categories of this paper are: solv-int
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The categories of this paper are: gr-qc
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The categories of this paper are: q-alg