Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Lattice Dynamics Calculations based on Density-functional Perturbation
  Theory in Real Space   A real-space formalism for density-functional perturbation theory (DFPT) is
derived and applied for the computation of harmonic vibrational properties in
molecules and solids. The practical implementation using numeric atom-centered
orbitals as basis functions is demonstrated exemplarily for the all-electron
Fritz Haber Institute ab initio molecular simulations (FHI-aims) package. The
convergence of the calculations with respect to numerical parameters is
carefully investigated and a systematic comparison with finite-difference
approaches is performed both for finite (molecules) and extended (periodic)
systems. Finally, the scaling tests and scalability tests on massively parallel
computer systems demonstrate the computational efficiency.

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The categories of this paper are: dg-ga
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The categories of this paper are: nucl-th
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The categories of this paper are: funct-an
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The categories of this paper are: comp-gas
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The categories of this paper are: acc-phys
25
The categories of this paper are: patt-sol
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The categories of this paper are: eess
33
The categories of this paper are: plasm-ph
22
The categories of this paper are: chao-dyn
6
The categories of this paper are: astro-ph
35
The categories of this paper are: mtrl-th
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The categories of this paper are: q-fin
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The categories of this paper are: stat
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The categories of this paper are: adap-org
14
The categories of this paper are: math-ph
8
The categories of this paper are: hep-ex